metals
Article
A Crystal Plasticity Simulation on Strain-Induced Martensitic
Transformation in Crystalline TRIP Steel by Coupling with
Cellular Automata
Truong Duc Trinh 1 and Takeshi Iwamoto 2, *






Citation: Trinh, T.D.; Iwamoto, T. A
Crystal Plasticity Simulation on
Strain-Induced Martensitic
Transformation in Crystalline TRIP
Steel by Coupling with Cellular
Automata. Metals 2021, 11, 1316.
https://doi.org/10.3390/met11081316
Academic Editor: Beatriz López Soria
Received: 21 July 2021
Accepted: 16 August 2021
Published: 20 August 2021
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Metals 2021, 11, 1316. https://doi.org/10.3390/met11081316
1 Graduate School of Engineering, Hiroshima University, 1-4-1 Kagamiyama, Higashi-Hiroshima,
Hiroshima 739-8527, Japan; d184860@hiroshima-u.ac.jp
2 Academy of Science and Technology, Hiroshima University, 1-4-1 Kagamiyama, Higashi-Hiroshima,
Hiroshima 739-8527, Japan
* Correspondence: iwamoto@mec.hiroshima-u.ac.jp; Tel.: +81-824-24-7576
Abstract: In transformation-induced plasticity (TRIP) steel, the strain-induced martensitic transfor-
mation (SIMT) has a close relationship with the shear band formation. At a small length scale such as
that of a crystal, the explicit analysis of the shear band structure with the formed microstructure is
quite important for an adequate understanding of the SIMT. Here, a study on the microstructures
formed by SIMT, related to shear band formation in both single and polycrystal TRIP steels, is
presented. The constitutive equation for single crystal TRIP steel considering the transformation
strain on each variant system is derived based on a rate-dependent crystal plasticity theory. To
express the martensitic transformation, the cellular automata approach, including a transformation
criterion acting as a local rule, is introduced. Numerical simulation is conducted with patterning
processes of the martensitic phase at an infinite medium under the plane strain tension. It is found
that the similar distributions of the plastic strain and the martensitic phase are dependent on the
initial crystal orientation and appear as the shear band structures. In addition, the sizes of embryo
and cell strongly influence the shear band formation and the martensitic volume fraction of crystal
TRIP steel.
Keywords: TRIP steel; strain-induced martensitic transformation; CPFEM; shear band structure;
cellular automata; infinite medium; length scale
1. Introduction
Strain-induced martensitic transformation (SIMT) plays a crucial role in the mechanical
properties of transformation-induced plasticity (TRIP) steel [1]. A distinguishing feature
of SIMT is a geometrical distribution of the α0 -martensitic phase in the microstructure,
which obeys the relationship of a crystallographic orientation between γ-austenite and
α0 -martensite as previously observed [2,3]. During the SIMT process of a γ-austenitic steel,
the nucleation site for α0 -martensite can be observed at the intersections of shear bands [4,5].
Olson and Cohen [4] modelled the kinetics of strain-induced nucleation for α0 -martensite in
which the formations of shear bands and their intersections are the dominant mechanism of
SIMT. In TRIP steel, the shear band possibly appeared as a concentrated plastic flow due to
inhomogeneous deformation. It is clear that the band structure can have scales of different
lengths, such as that of the Lüders band [4], that of embryos, or that of the dislocation
patterning induced by the slip mechanism [6]. The shear band is, of course, microscopic;
however, the scale of the shear band structure can be much larger than the size of embryo
existing in the inhomogeneous regions due to severe plastic deformation. In the past,
several investigations of shear band formation in metals without phase transformation were
undertaken [7,8], and various analyses on SIMT with the formation of microstructures were
conducted [9–11]. However, in the martensitic transformation (MT) problems, the number
https://www.mdpi.com/journal/metals
Metals 2021, 11, 1316 2 of 29

of studies focused on SIMT in relation to the shear band formation is quite limited [12].
Therefore, it is still necessary to investigate the SIMT process in relation to the explicit
formation of the shear band with the consideration of a small length scale such as that of
martensitic embryo of crystalline TRIP steel.
For decades, several numerical works were introduced to describe the deformation
behavior and SIMT during the MT process [13–16]. Following the great work of Olson and
Cohen [4], SIMT was studied extensively under different effects using kinetic models [17–20].
A common factor in the above models for SIMT is the use of evolution functions for the
α0 -martensite volume fraction in terms of plastic strain for macroscopic analyses. However,
the use of the volume fraction as an internal variable generally eliminates the length scale
effect in the martensitic phase. Hence, the kinetic models are not appropriate to investigate
the SIMT related to the formation of microscopic shear bands at a crystal scale. Among the
numerical methods, the crystal plasticity finite element method (CPFEM) is very powerful
in dealing with mechanical problems at a crystal scale [21–23]. CPFEM is very flexible in
term of including and extending the constitutive formulas based on various frameworks
of flow theory and hardening mechanisms in plasticity and MT [24–28]. To investigate
the deformation behavior of lath martensite as well as the inter-lath retained austenitic
phase, Hatem and Zikry [29] introduced a higher-order constitutive model based on the
CPFEM framework to capture the feedback of the laths. Next, Lee et al. [30] studied
the evolution of nucleation sites by the shear band intersection during SIMT using the
rate-dependent CPFEM framework. Additionally, to develop the numerical models, the
frameworks based on CPFEM can be coupled easily with other approaches such as the
self-consistent approach [31], or the phase field method [32]. Nonetheless, none of those
works explicitly studied the formation of the shear band structures during the SIMT process
from the viewpoint of crystalline TRIP steel of a small length scale.
Up to now, cellular automata (CA) approach has shown great advantages and has
been applied widely to solve problems at the crystal scale [33–36]. Within this approach,
the temporal and spatial evolution of the automata obey only the local rules, which work as
the transformation criteria for the nucleation process. The state of a cell can be a function of
its own previous state and the current states of the neighbors. By means of the simpler and
more straightforward numerical algorithm, which only requires satisfaction of the rules, the
computational cost of the CA approach can be significantly reduced. By coupling the CA
approach with the framework of CPFEM for the MT problem, the discrete microstructure
can be obtained. In addition, a cellular automaton can be represented by an element, and
the size of embryo can be easily adjusted by modifying the size of the finite element grid.
According to the above idea, Iwamoto and Tsuta [24], and Trinh and Iwamoto [27] applied
the CA approach to the rate-dependent CPFEM to study SIMT in crystalline TRIP steel.
However, the use of the symmetric boundary condition cannot induce a macroscopic severe
plastic zone with an inhomogeneous microstructure. Additionally, the analyses on the size
of embryos and cells in the infinite medium are necessary to obtain a deeper understanding
of the effect of the length scale on SIMT.
The aim of this study is to investigate the microstructures related to SIMT that result
from the formation of shear bands in crystalline TRIP steel under plane strain conditions.
The numerical framework is extended based on rate-dependent CPFEM coupling with the
CA approach, which was initiated by Iwamoto and Tsuta [24]. Firstly, the full derivation
process of the rate-dependent constitutive model, within a framework of finite deformation
of a single crystal TRIP steel, is provided. A two-dimensional unit cell with periodic
boundary conditions (PBCs) for tension, as proposed by Smit et al. [37], is considered in
both mono and polycrystal models to describe an infinite crystalline media. The computa-
tional results, taking into consideration the dependence of the initial crystal orientation,
are presented and discussed. In addition, the analysis of the effects of the length scale is
shown by modifying the size of a crystal lattice in a single crystal model and by comparing
different numbers of grains formed by Voronoi tessellation in a polycrystal model.
Metals 2021, 11, 1316 3 of 29

2. Theoretical Model
2.1. Kinematics Model
A single crystal TRIP steel is considered to undergo an elasto-viscoplastic deformation
with transformation behavior in accordance with the theory of finite deformation. The
deformation gradient components are integrated in an orderly manner, as in the work of
Levitas [38]:
F = Fe ·Ft ·F p , (1)
where Fe , Ft and F p are the elastic and rigid body rotation of crystal lattice, transformation
of martensite on a habit plane, and slip deformation on slip planes, respectively. The
configuration of deformed deformation and MT can be expressed by the deformation
gradient components as follows:

set(a) = Fe ·Ft ·s(a) , (2)

met(a) = m(a) ·Ft−1 ·Fe−1 , (3)

e( I ) e (I)
l = F ·l , (4)
and ne( I ) = n( I ) ·Fe−1 , (5)
where s(a) and m(a) are, respectively, a unit vector in direction of slip deformation, and a
unit normal vector on the slip plane of the ath slip system. In addition, l( I ) and n( I ) are a
unit vector in direction of deformation due to MT, and a normal vector on a habit plane
and transformation strain of the I th variant system, respectively. The total stretching tensor
d and spin tensor ω can be decomposed into elastic components, plastic components, and
deformation components, respectively, as a result of transformation. Here, the relation of
deformation components with the shear components at the current configuration can be
expressed as:
. ( a) et( a)
dp + ωp = ∑γ s ⊗ met(a) , (6)
a
. t( I ) e( I )
and dt + ωt = ∑γ l ⊗ ne ( I ) , (7)
I
. ( a) . t( I )
where γ is the shear strain rate of the ath slip system and γ is the transformation
strain rate of the I th variant system. The transformation strain γt( I ) can be described by
the transformation gradient on the basis of parent phase, in accordance with the work of
Bowles and Mackenzie [2], as follows:

Ft = R ·B ·P = I + ∑ γ t ( I ) l( I ) ⊗ n( I ) . (8)
I

In Equation (8), I is a unit tensor, while the other parameters, R, B and P, are tensors
representing for the rigid body rotation, lattice deformation and invariant shear deforma-
tion, respectively. In addition, the evolution equation for Ft in a reference configuration
can be obtained in a similar manner to the methods of Asaro [21] and Peirce et al. [22]
as follows:
.t . t( I )
F · Ft −1 = ∑ γ l( I ) ⊗ n( I ) . (9)
I

On the other hand, at the current configuration, the stretching tensors and spin tensors
for the plastic deformation and deformation caused by MT can be calculated separately as:
. ( a) . ( a)
dp = ∑ P( a ) γ and ω p = ∑ W( a ) γ , (10)
a a

. t( I ) . t( I )
dt = ∑ Q( I ) γ and ωt = ∑Ω( I ) γ , (11)
I I
Metals 2021, 11, 1316 4 of 29

where the symmetric and antisymmetric Schmid tensors in the above equations can be
expressed as follows:
 
P(a) = 12 set(a) ⊗ met(a) + met(a) ⊗ set(a) ,
  (12)
W(a) = 12 set(a) ⊗ met(a) − met(a) ⊗ set(a) ,
 
Q( I ) = 1
2 le ( I ) ⊗ ne ( I ) + ne ( I ) ⊗ le ( I ) ,
  (13)
and Ω( I ) = 21 le( I ) ⊗ ne( I ) − ne( I ) ⊗ le( I ) .

By applying the generalized Hooke’s law for a thermo-elastic body, the final constitu-
tive equation for single crystalline TRIP steel can be formulated as:
. ( a) . t( I ) .
Š = Dv : d − ∑ R(a) b − ∑ Rt ( I ) b − Be T − dt σ, (14)
a I

Dv = De − ∑ R( a ) ⊗ C( a ) − ∑ Rt ( I ) ⊗ Ct ( I ) , (15)
a I

R(a) = De : P(a) + β(a) , Rt( I ) = De : Q( I ) + βt( I ) and dt = tr dt ,

(16)
where Š is the Jaumann rate of Kirchhoff stress, De is the elastic modulus tensor, and d is
the stretching tensor. In addition, σ is the Cauchy stress and Be is the tensor expressing
the thermal expansion. Of course, as the evolution of temperature is not considered,
. ( a) . tr ( I )
the term of temperature evolution can be neglected at this level. b , C(a) , b , and
tr ( I )
C are coefficients that are solved from a procedure that involves the tangent modulus
method [22].

2.2. Hardening Mechanism

To clearly understand the patterning process of MT, it is very important to accurately
measure the amount of shear strain on the active slip system. Nonetheless, this procedure
leads to many difficulties in conventional CPFEM since the MT occurs explosively. Here,
. t( I )
a method to determine the transformation strain rate γ is described to obtain values
both during MT and when MT finishes. The transformation shear strain can be expressed
as follows: h i
t( I )
γt( I ) = γ0 H G( I ) ( xi , t) − G0 , (17)
t( I )
where γ0 is constant maximum transformation shearhstrain which cani be determined
from a crystallographic analysis of MT. In addition, H G( I ) ( xi , t) − G0 is a Heaviside
step function, which takes into account the free energy based on the phase transformation
conditions. G( I ) is the transformation driving force of the I th variant system, and G0 is the
critical driving force of the transformation. By taking a derivative with respect to time, the
transformation strain rate can be obtained as:
. t( I )
h i.
t( I )
γ = γ0 δ G( I ) ( xi , t) G ( I ) . (18)

Dirac’s δ function in Equation (18) can be applicable not only spatially but also
temporarily. On the other hand, the transformed martensitic region only appears in a finite
time period. Hence, in order to coincide with sharp interface theory and to stabilize the
computational analysis, we assume that the interface thickness can be considered as a
relatively smooth function θ ( I ) ( xi , t) that is dependent on time and position, similarly to
Metals 2021, 11, 1316 5 of 29

the work of Cherkaoui et al. [39]. θ ( I ) ( xi , t) can be involved in the transformation strain
rate instead of the Heaviside function in the following relation:

. t( I ) t( I ) . ( I )
γ = γ0 θ ( x i , t ), (19)

and θ ( I ) (t) = 1 − exp −b[1 − exp(−a[t − ttr ])]r ,


(20)
where t − ttr defines the elapsed time from the start to the finish time of MT and has
a sufficiently small value from the step increment. θ ( I ) ( xi , t) varies from 0 to 1, which
indicates the phase transition state of austenite as θ ( I ) ( xi , t) = 0, or the transformation of
martensite as θ ( I ) ( xi , t) > 0. Thus, θ ( I ) ( xi , t) can indicate both spatially and temporally
diffused interfaces. The evolution of the θ ( I ) ( xi , t) function can be satisfied with arbitrary
choices of the coefficients a, b and r. Here, the coefficients a, b and r have the values
of 0.05, 5.0 and 2.0, respectively. It is noticed that the concept of θ ( I ) is not related to
any kinetic models that are used to determine the martensitic volume fraction. Only the
time derivation of the smooth function θ ( I ) is considered to define the finish time of the
transformation process.
On the other hand, it was suggested that the transformation strain depends on the
rate of resolved shear stress [39], and thus also depends on the applied stress at a macro-
scopic scale. In addition, Cherkaoui et al. [39] concluded that it is possible to assume that
the transformation strain has an eigenvalue. Generally, it is very difficult to accurately
determine the amount of shear strain on the active slip system. To express the dependence
of the transformation strain rate on the rate of resolved shear stress, the transformation
strain rate was assumed to be calculated similarly to the shear slip rate using a power law
for the rate-dependent constitutive model. The shear strain in the ath slip system and the
transformation strain in the I th variant system can be described as follows:
1 1
m −1 mt
−1
. ( a) . ( a) τ ( a) τ ( a) . t( I ) t( I ) . ( I ) τ
t( I ) τ t( I )
γ =a and γ = γ0 θ , (21)
g( a) g( a) g t( I ) gt( I )

where τ (a) and τ t( I ) are the resolved shear stress, which can be calculated directly by
. ( a)
Schmid tensors P(a) and Q( I ) for viscoplasticity and MT. In addition, a is the reference
strain rate, and m and mt are the strain rate sensitivity exponents for viscoplasticity and MT.
g(a) is a coefficient that characterizes the current state of the strain effect at a material point
in the crystal. gt( I ) is the resistance against the MT. In all variants, the initial value of gt( I )
is a constant, and its evolution equation for the entire variant system can be formulated
using the analogy with slip deformation [22]:
. ( a) . ( a)
g = ∑ h ab γ , h ab = qh + (1 − q)hδab , (22)
a

. t( I )
n o .
t( I )
g = ∑ ht γt( I ) , T γ and htI J = pht + (1 − p)ht δI J , (23)
I

where h ab is hardening modulus, which expresses the interactions between the slip systems.
In addition, in the equation of parameter htI J , the first term indicates the self-hardening
. t( I )
caused by the transformation strain rate γ in the I th variant system, while the second
term presents the hardening caused by the interaction of the J th variant system. The harden-
ing parameter ht can be reformulated in a similar form to that employed by Peirce et al. [22]
as follows:  
h0 ( T )·γ
h(γ, T ) = h0 ( T )sec h 2
with γ = ∑ γ(a) (24)
τs ( T ) − τ0 ( T ) a
( )
n o h t ( T )· γt( I )
and ht γt( I ) , T = h0t ( T )sec h2 s
with γt = ∑ γt( I ) , (25)
τst ( T ) − τ0t ( T ) I
Metals 2021, 11, 1316 6 of 29

where hts is the initial hardening rate, τst is the saturated resolved shear stress, and τ0t is
the critical resolved shear stress. Consequently, the transformation strain rate is calculated
according to the formula in Equation (19) when not considering the rate dependence, while
it is calculated according to the formula in Equation (21) in the case of rate dependence.

2.3. Transformation Criterion

Many research works successfully investigated the transformation criterion in Equa-
tion (17) by means of the Gibbs functions and other driving forces [4,39,40]. In this work,
the simple transformation criterion with the Gibbs function G( I ) ( xi , t) was used based on
the motivations of the work of Kitajima et al. [40]. Consequently, the active variant system
that determines the occurrence of MT can easily be selected. By considering difference
between the energy equations before and after MT, a simple transformation criterion in the
I th variant system can be formulated as follows:

∆G( I ) ( xi , t) − G0 = 0, (26)

and ∆G( I ) ( xi , t) = ∆Gm + ∆Gc = τ t( I ) γ∗ − ∑ Ω I J γt( I ) − b M ( T − T0 ). (27)

J

Equation (26) shows the starting condition of the MT for the I th variant when the
transformation driving force ∆G( I ) reaches the critical driving force G0 . Consequently,
the corresponding martensitic variant is induced in the parent phase. The transformation
driving force is composed of the mechanical driving force ∆Gm and the chemical driving
force ∆Gc . In the mechanical driving force, γ∗ is the eigenvalue that denotes the shear
t( I )
strain on a habit plane, and this is equivalent to γ0 in Equation (17). The chemical driving
force is dependent only on the temperature and has an identical value for all 24 possible
variants. In Equation (27), b M is the material parameter, which is normally defined from
thermomechanical treatment process, and T0 is the initial temperature. Similarly to the
interaction of variant systems expressed in Equation (23), Ω I J is the coefficient of anisotropic
hardening. In actual computation processes, the term of the hardening coefficient Ω I J is
equivalent to the hardening parameter htI J in Equation (23); thus, it can be eliminated in
the transformation criterion in order to avoid the double count. In addition, a simple linear
function, depending on the temperature, can be introduced for the chemical driving force
as follows [41]:
∆Gc = (1.5T − 369)/12. (28)
On the other hand, the well-known Kurdjumov—Sachs (KS) relations provide the
crystallographic orientation relationships between the γ and α0 phase. Bowles and Macken-
zie [2] developed the phenomenological theory of martensite crystallography in which
the fcc-bct lattice correspondence is defined by the Bain deformation tensor and invariant
shear deformation of the lattice. In the model, the transformation strain that occurs due
to the difference in crystal structure is defined by the transformation direction unit vector
le( I ) and the habit plane unit normal vector ne( I ) using the Bowles—Mackenzie theory. The
martensitic lattice is generated by the simple shear deformation occurring in the fcc austen-
ite parent lattice on the {110}γ planes along the h110iγ directions. Thus, {110}γ h110iγ is
used as a valid system. As a result, the normal vector of the  simple
 shear
 strain plane
 
and the
direction

vector of the shear

strain are used as (110) 011 , (101) 101 , (110) 110 ,
011 [011], 101 [101] and 110 [110]. The total number of possible martensitic variants is
defined using the 4 planes of the family {110}γ and the 3 directions h110iγ corresponding
to each of these planes. As both sides of the h110iγ direction can be chosen, there are a
. t( I )
total of 24 possible variants. The obtained transformation strain rate γ , transformation
direction unit vector l( I ) and the habit plane unit normal vector n( I ) are projected onto the
(111) plane of the austenite phase.
 (110) 110 , (011)[011], (101)[101] and (110)[110]. The total number of possible marten-
sitic variants is defined using the 4 planes of the family 110 and the 3 directions
〈110〉 corresponding to each of these planes. As both sides of the 〈110〉 direction can
be chosen, there are a total of 24 possible variants. The obtained transformation strain rate
Metals 2021, 11, 1316
𝛾 ( ) , transformation direction unit vector 𝒍( ) and the habit plane unit normal vector 𝒏( )
7 of 29
are projected onto the (111) plane of the austenite phase.

3. Implementation Process
3. Implementation
Because of theProcess
stability of the computations, the constitutive Equation (14) was re-
Because
written of the stability
according of the computations,
to the tangent the constitutive
modulus method Equation
[37]. The details are(14) was rewritten
presented in Ap-
according
pendix A.to the tangent modulus method [37]. The details are presented in Appendix A.

3.1.
3.1. Finite
Finite Element
ElementModel
Modeland
andBoundary
BoundaryConditions
Conditions
Figure 1 shows two-dimensional rectangular
Figure 1 shows two-dimensional rectangular block samples
block of aofsingle
samples and and
a single a polycrys-
a poly-
tal TRIPTRIP
crystal steel steel
undergoing planeplane
undergoing strainstrain
tension. The finite
tension. element
The finite discretization
element withwith
discretization the
crossed triangular plane strain element was applied. The quadrilateral element
the crossed triangular plane strain element was applied. The quadrilateral element con- consisted
of 4 triangular
sisted plane strain
of 4 triangular planeelements with 5 with
strain elements nodal5 points. The position
nodal points. of the central
The position node
of the central
could be automatically determined from an intersection of two diagonal
node could be automatically determined from an intersection of two diagonal lines. Each lines. Each trian-
gular element
triangular was regarded
element as oneas
was regarded crystal lattice, lattice,
one crystal and only and4 Gaussian integration
only 4 Gaussian points
integration
at the center of each triangular element were sufficient to evaluate the transformation
points at the center of each triangular element were sufficient to evaluate the transfor-
criterion. Since only one variant system was formed in one crystal lattice, the summation
mation criterion. Since only one variant system was formed in one crystal lattice, the sum-
on the variant systems in Equations (7)–(9), (11), (14) and (15) could be neglected.
mation on the variant systems in Equations (7)–(9), (11), (14) and (15) could be neglected.

Figure1.1.Finite
Figure Finiteelement
elementmodels
modelsof
of(a)
(a)monocrystal
monocrystaland
and(b)
(b)4-grain
4-grainpolycrystal
polycrystalTRIP
TRIPsteel
steel[24,27,42].
[24,27,42].

Here,an
Here, aninfinite
infinitemedium
mediumproviding
providinghighly
highly appropriate
appropriate crystalline
crystalline TRIP
TRIP steel
steel behav-
behavior
in
iornature, including
in nature, includingnon-uniform
non-uniform deformation,
deformation, waswas considered.
considered.Therefore,
Therefore,periodicity
periodicity
was
wasimportant
importantin inthis
thisstudy.
study.InInaccordance
accordancewith withthethefindings
findingsofofSmit
Smitetetal.
al.[37],
[37],aageneral
general
boundary
boundary condition related to the tension was adhered to on just 3 corner nodesof
condition related to the tension was adhered to on just 3 corner nodes ofthe
the
finite
finiteelement
elementmodel,
model,asasshown
shown in Figure
in Figure1. Next, twotwo
1. Next, additional conditions,
additional whichwhich
conditions, ensured
en-
the periodicity
sured of the velocity
the periodicity and stress
of the velocity andfields,
stress were
fields,employed. The details
were employed. regarding
The details the
regard-
process
ing the of applying
process PBCs canPBCs
of applying be referred to in [37].to in [37].
can be referred
On
On the
the other hand,
hand, the
thetwo-planar
two-planarslip slipsystem
systemproposed
proposed byby Asaro
Asaro [21],
[21], in which
in which the
° 60◦ , was applied as shown in Figure 2. The initial
angle between two slip systems is 60 , was applied as shown in Figure 2. The initial crys-
the angle between two slip systems is
crystallographic orientation
tallographic orientation waswas determined
determined by theby rotation
the rotation ∅ between
angle
angle ∅ between the the x-axis
x-axis and
and
the slip plane as the median between the two slip systems. On the (111) plane for the the
the slip plane as the median between the two slip systems. On the (111) plane for two
two
slip slip system,
system, threethree different
different initial
initial crystal
crystal orientations,
orientations, givengiven in terms
in terms of Euler
of Euler angles,angles,
were
were considered as (30◦ , 54.4◦ , 45◦ ), (60◦ , 54.4◦ , 45◦ ), (90◦ , 54.4◦ , 45◦ ). For convenience, the
initial crystal orientation is denoted by ∅ = 30◦ , ∅ = 60◦ , and ∅ = 90◦ from this point
onwards. In the monocrystal model, the same ∅ was set over all of the finite elements. The
length and width of the block were 1.0 and 1.0 mm, respectively, and the nominal strain
rate of 1.2 × 10−4 s−1 was given at the room temperature Tenv = 293 K.
Metals 2021, 11, x FOR PEER REVIEW 8 of 30

Metals 2021, 11, 1316
considered as (30° , 54.4° , 45° ), (60° , 54.4° , 45° ), (90° , 54.4° , 45° ). For convenience, the ini-
tial crystal orientation is denoted by ∅ = 30° , ∅ = 60° , and ∅ = 90° from this point 8 ofon-
29
wards. In the monocrystal model, the same ∅ was set over all of the finite elements. The
length and width of the block were 1.0 and 1.0 mm, respectively, and the nominal strain
rate of 1.2 × 10 s was given at the room temperature 𝑇 = 293 K.

Figure2.
Figure 2. Two
Twoslip
slipsystems
systemswith
withdefinition
definitionof
ofcrystal
crystalorientation
orientation[21].
[21].

Based
Based on on the
the flexible
flexible approach
approach of of the
the Voronoi
Voronoitessellation
tessellationmethod,
method,the thepolycrystal
polycrystal
model
model could
could be be formed
formed to to describe
describe the
the natural
natural morphology
morphology with with any any number
number of of grains.
grains.
Here,
Here, toto satisfy
satisfy the
theconditions
conditions for
forperiodicity,
periodicity,the thepolycrystalline
polycrystallinemodelsmodelswere wereformed
formedin in
such
such that
that the
thenumbers
numbersof ofnodes
nodesof ofelements
elementson onopposite
oppositesides
sideswere
wereequal.
equal.ThisThiscondition
condition
ensured
ensured the the continuity
continuity of the unit
of the unit cell
cell in
in the
the infinite
infinite medium.
medium.Next, Next,forforthe the purpose
purpose of
of establishing a clear difference in the numbers of grains, and to ensure
establishing a clear difference in the numbers of grains, and to ensure an effective compu- an effective
computational cost, polycrystal
tational cost, polycrystal modelsmodels
with 4with
and414 and 14 grains
grains werewere formed.
formed. FigureFigure 3 presents
3 presents two
two sets of tessellations with 4 and 14 grains included for periodicity.
sets of tessellations with 4 and 14 grains included for periodicity. A crystalline grain A crystalline grain
can
can be considered
be considered for for
eacheach Voronoi
Voronoi polygon.
polygon. In the
In the simulation,
simulation, a unit
a unit cellcell
waswas considered
considered as
as a one-quarter part from the Voronoi tessellation, as shown in Figure
a one-quarter part from the Voronoi tessellation, as shown in Figure 1b. The Voronoi pol- 1b. The Voronoi
polygon
ygon was was discretized
discretized bybyquadrilaterals
quadrilateralstotoindicate
indicatethethemesh.
mesh. ItIt is
is important
important to to mention
mention
again
again that there was no grain boundary effect included in the numerical frameworkin
that there was no grain boundary effect included in the numerical framework inthis
this
study, which was based on conventional CPFEM. The different behaviors
study, which was based on conventional CPFEM. The different behaviors of the polycrys- of the polycrystal
model, withwith
tal model, different numbers
different of grains,
numbers werewere
of grains, induced
inducedby the
by CA
the approach.
CA approach.

Figure3.
Figure 3. Finite
Finite element
element models
models of
of polycrystal
polycrystalTRIP
TRIPsteel
steelwith
with(a)
(a)4-grain
4-grainand
and(b)
(b)14-grain
14-grainin
ininfinite
infinite
medium [27,42].
medium [27,42].

3.2. Cellular Automata Approach

In this study, the CA approach was introduced as a local rule and applied to each
lattice at every time step. The transformation criterion, which is described in Section 2.3
of Section 2, was employed as the rule. The transformation criterion was evaluated at
each Gaussian integration point on each finite element. The transformation criterion
Metals 2021, 11, 1316 9 of 29

and the state of the cell were clearly dependent on the local driving force, as described in
Equation (27). With the updated Lagrangian integration process, the local driving force was
attributed to the previous state of each cell. If the transformation condition was satisfied
at a variant within the 24 total variants, the martensitic phase α0 would be formed with
only the selected variant system, and would occupy the whole region of the element. Then,
the smooth function θ ( I ) on the element was calculated according to Equation (20). After
that, the neighboring lattices were continuously considered in terms of the transformation
rule. Since each element that formed the α0 phase was toggled to a single variant, the
model was thus set up as an array of cells that were switched on consecutively. From the
CA scheme, the interaction term of different variant systems in Equation (23) could be
automatically conducted by adjacent finite elements with different transformed variants.
The rule was basically an interaction between the neighboring cells, and the interaction
could be indirectly expressed though the stress between the elements. Since the amount
of shear due to the slip and transformation was affected strongly by the size of cellular
automaton, the physical length scale of cellular automaton could be considered simply
according to different mesh sizes and unit cell model sizes. More information on the
application of the CA approach can be found in reference [34].

3.3. Material Constants and Parameters

Table 1 shows the material parameters and initial values used in the numerical model.
The elastic constants were obtained for single crystal stainless steel with a similar chemical
composition as those in the works of Ledbetter et al. [43,44]. For the martensitic phase, the
elastic constants were considered for pure iron with a bcc structure [45]. These parameters
are representative of the TRIP steel analyzed in this work. In crystalline material, the critical
resolved shear stress is the shear stress that activates a particular family of slip systems.
Hence, it is independent of the applied stress and initial crystallographic orientation. For fcc
metals such as SUS304, all slip systems initially have the same critical resolved shear stress.

Table 1. Material constants and parameters of the model.

Parameter(s) Nomenclatures Austenite Martensite

C11 209.0 236.9
Elastic moduli (GPa) C12 133.0 140.6
C44 121.0 116.0
Slip resistance (MPa) τy 89.71 114.65
Strain rate sensitivities m 0.01
.
Reference strain rate (s−1 ) a 1.2 × 10−4
Latent hardening ratio q 1.2
Critical resolved shear stress (MPa) τ0 ( T ) τy
Saturation resolved shear stress (MPa) τs ( T ) and τst ( T ) 5.05τy 4.08τy
Initial hardening rate in
h0 ( T ) and h0t ( T ) 1.85τy 1.95τy
Equations (24) and (25) (MPa)
Initial temperature (K) T0 293

4. Numerical Simulation and Discussion

4.1. Calibration and Experimental Validation of Computational Results
For a verification of the constitutive model within the proposed framework of CPFEM,
the model was initially calibrated by experimental results. Experimental works on the
single crystal SUS304 are quite rare because of the difficulties involved not only in ensuring
a higher quality manufacturing process but also the tensile testing of the single crystalline
samples. In this regard, only the experimental results of Tsurui et al. [46] can be found.
In the work, tensile tests in the directions of <101> and <112>, which correspond to the
initial crystal orientations with ∅ = 60◦ and 90◦ , were carried out, respectively. At first,
 only appeared, in case of orientation, as [112]. However, the actual situation was different
because the gripping of the sample made it quite difficult to obtain the homogeneous de-
formation in the sample.
The result for the direction of [101] was obtained with the intention of validating the
computational result. Of course, non-uniform deformation could be expected due to the
Metals 2021, 11, 1316 10 of 29
different evolutions of two slip systems. Additionally, since the periodicity was ensured
by the PBCs, the discontinuity coming from the strict boundary condition at the corners
of the unit cell could be avoided. Due to the PBCs, a higher stress level could be expected
because
the the uniaxial
calibration of the stress
mode state could not be
was performed obtained.
using Consequently,
the result the computational
for the direction to <112>. In
model
the casecould eliminate
of [112], two slipthesystems
damage,were as well as the stress
symmetrical and strain
against localizations
the tensile directionthat oc-
of the
curred in
model, as the test in
shown around
Figurethe1a.gripping parts ofthe
Consequently, theuniform
specimen. Actually, from
deformation couldthebe black and
observed.
yellow 4curves
Figure shows inthe
Figure 4, it can be
comparison of seen that the
nominal nominal
stress stress instrain
and nominal the simulation
obtainedatby[1the01]
was higher than
computation that of the
approach andexperiment becausedata.
the experimental of higher yield
As the stress.
result However,
of the the slope
calibration, the
of the nominal
nominal stress instress in the simulation
the numerical simulation and the experiment
showed were very with
very good agreement similar
theat 𝜀 =
results
0.3~1.0. Obviously,
obtained through the compared
experiment to ainthree-dimensional model, Since
the direction of <112>. the analysis based
unit cells on the
shown in
Figure 1a were considered
two-dimensional model was under
still the infinite medium
insufficient in termswithin the framework,
of validating the resultthe
foruniform
the rea-
deformation only appeared,
sons given above. Here, becausein case ofspecific
the orientation,
aim asof [112]. However,
the study was tothe actual the
capture situation
SIMT
was different
behavior withbecause
the shear theband
gripping of thethe
formation, sample made it quite
two-dimensional difficult
model wasto obtain the
intentionally
homogeneous
chosen to explaindeformation
the observedin the sample.
behaviors.

Figure
Figure 4. Nominal strain
4. Nominal strain and
and nominal
nominal stress
stress obtained
obtained by
by numerical
numerical simulation
simulation and
and experiment.
experiment. The
The
experimental results are reproduced from Ref. [46].
experimental results are reproduced from Ref. [46].

The result for the direction of [101] was obtained with the intention of validating the
computational result. Of course, non-uniform deformation could be expected due to the
different evolutions of two slip systems. Additionally, since the periodicity was ensured by
the PBCs, the discontinuity coming from the strict boundary condition at the corners of
the unit cell could be avoided. Due to the PBCs, a higher stress level could be expected
because the uniaxial stress state could not be obtained. Consequently, the computational
model could eliminate the damage, as well as the stress and strain localizations that
occurred in the test around the gripping parts of the specimen. Actually, from the black
and yellow curves in Figure 4, it can be seen that the nominal stress in the simulation
at [101] was higher than that of the experiment because of higher yield stress. However,
the slope of the nominal stress in the simulation and the experiment were very similar at
ε n = 0.3 ∼ 1.0. Obviously, compared to a three-dimensional model, the analysis based on
the two-dimensional model was still insufficient in terms of validating the result for the
reasons given above. Here, because the specific aim of the study was to capture the SIMT
behavior with the shear band formation, the two-dimensional model was intentionally
chosen to explain the observed behaviors.

4.2. Monocrystal TRIP Steel

Figure 5 presents the distribution of (a) equivalent stress and (b) equivalent plastic
strain of single crystal unit cells in an infinite medium when six-unit cells were arranged in
an orderly manner and ∅ = 60◦ at ε n = 1.0. The color bars, which indicate the range of
equivalent stress and equivalent strain, are shown at ε n = 1.0. Here, the red and blue colors
denote the higher and lower equivalent stress or equivalent plastic strain, respectively. As
shown in Figure 5, the higher equivalent stress and the higher equivalent plastic strain
appear as band structures. In addition, the cells can be matched well with each other, which

Metals 2021, 11, 1316
4.2. Monocrystal TRIP Steel
Figure 5 presents the distribution of (a) equivalent stress and (b) equivalent plastic
strain of single crystal unit cells in an infinite medium when six-unit cells were arranged
in an orderly manner and ∅ = 60° at 𝜀 = 1.0. The color bars, which indicate the range
of equivalent stress and equivalent strain, are shown at 𝜀𝑛 = 1.0. Here, the red and blue
11 of 29
colors denote the higher and lower equivalent stress or equivalent plastic strain, respec-
tively. As shown in Figure 5, the higher equivalent stress and the higher equivalent plastic
strain appear as band structures. In addition, the cells can be matched well with each
evidences that the periodicity was applied successfully. Consequently, the band structures
other, which evidences that the periodicity was applied successfully. Consequently, the
appeared periodically from one cell to another in the infinite medium.
band structures appeared periodically from one cell to another in the infinite medium.

Figure 5.5. The

Figure The distribution
distribution of
of (a)
(a) equivalent
equivalent stress
stress and
and (b)
(b)equivalent
equivalent plastic
plastic strain
strain of
of 66cells
cellsin
inthe
the
°
infinite medium at 𝜀 = 1.0 when ∅
infinite medium at ε n = 1.0 when ∅ = 60 . = 60
◦ .

Figure
Figure6a,b6a,bpresent
presentthetherelationship
relationshipof nominal
of nominalstress and and
stress nominal strain,
nominal and the
strain, total
and the
martensitic volume
total martensitic fraction
volume versusversus
fraction nominal strain, strain,
nominal with different initial crystallographic
with different initial crystallo-
orientations or parentor
graphic orientations austenitic phase. Asphase.
parent austenitic shownAs in Figure
shown 6a, the stress-strain
in Figure responses
6a, the stress-strain
depended
responses strongly
depended onstrongly
the initial
oncrystal orientations
the initial of the parent
crystal orientations ofphase. Additionally,
the parent the
phase. Addi-
nominal
tionally, stresses of each
the nominal case ofofthe
stresses crystal
each case orientation became
of the crystal convergencet
orientation becameat ε n = 1.0. It
convergencet
, x FOR PEER REVIEW 12 of 30
is 𝜀 = 1.0.
atpossible that
It isafter MT was
possible thatcompleted,
after MT wasthecompleted,
level of stresses converged
the level with
of stresses the hardening
converged with
of martensite.
the hardening of martensite.

Figure Figure 6. (a) Nominal

6. (a) Nominal stress
stress versus versusstrain
nominal nominal strain
and (b) and (b)fraction
the volume the volume fractionversus
of martensite of martensite versusunder
nominal strain
variousnominal strain under orientations.
initial crystallographic various initial crystallographic orientations.

On the other hand, from Figure 6b, it can be seen that the initial crystal orientation
also significantly influenced the evolution of the martensitic volume fraction. The for-
mation of martensite in the case of ∅ = 30° was earliest at 𝜀 = 0.23 and increased grad-
ually, while martensite started to form much more slowly in the case of ∅ = 90° at 𝜀 =
0.8. When ∅ = 60° , there were steps in the evolution of the martensitic phase. The reason
Metals 2021, 11, 1316 12 of 29

Metals 2021, 11, x FOR PEER REVIEW 13 of 30

On the other hand, from Figure 6b, it can be seen that the initial crystal orientation also
significantly influenced the evolution of the martensitic volume fraction. The formation
of martensite in the case of ∅ = 30◦ was earliest at ε n = 0.23 and increased gradually,
was transformed
while into martensite
martensite started to form in a further
much moredeformation
slowly in theprocess.
case ofThe
∅ =MT 90◦progressed
at ε n = 0.8. in
a similar
When ∅= 60◦ , there
manner to a were
chainsteps
reaction under
in the the straining
evolution process. This
of the martensitic resultThe
phase. shows that
reason
the SIMT
might behavior
be due to theis sensitivity
described successfully this study. in the case of ∅ = 90◦ , the
of the mesh.in Importantly,
In addition,
homogeneous Levitas etcould
deformation al. [12]be qualitatively
obtained duedemonstrated that theinregions
to the equal increases the shear of shear
slips
in twointersections
band symmetricalare slipfavored
systems. forConsequently,
transformation theworks.
MT instantaneously
Transformation occurred
work dependedover the
entire region at
significantly = number
onε nthe 0.8. of active shear band intersections as the macroscopic strain
FigureIn
increased. 7 illustrates
the case ofthe ∅= 30° , the higher
distribution of martensitic
number of phase
shearofband
singlestructures
crystal TRIP led steel
to an
in various initial crystal orientations. In this figure, the blue and red
increase in the number of the active shear band intersections. Consequently, the necessarycolors indicate the
pure austenite and pure martensite phases, respectively. The variations
transformation work could be provided, and phase transformation occurred earlier com- of nominal strain
in each to
pared case
theare different
process in due to theofMT
the case ∅= 60° . Inthat
process corresponds
practice, duringtoplastic
Figure deformation,
6b. In Figure 7a, 𝜺′-
◦
as ∅ = 30 ,can
martensite the contain
martensitic phases
a small wereofformed
fraction the totalheterogeneously. On theand
shear band structure, other 𝜶 hand,
-marten-in
the
sitecase of ∅
can be = 60◦quickly
formed , the evolution of martensite
at the intersections 𝜺′-martensite
ofbegun nucleation andtwo
where expanded
intersecting 𝜺′-
rapidly.
In particular, the martensitic phase appeared as the band structures from
martensite laths are formed. Figure 8a,b illustrate that there was an implicit appearance ε n = 0.65. On
the other hand, when
of strain-induced ∅ = 90◦ ,inside
𝜺-martensite the martensitic phaseofoccurred
the generation the hugeover
shearthe entireThe
bands. region at
results
= 0.8. Although both initial crystal orientations of = 30 ◦ and ∅ = 60◦° provide
n consistent with the findings in the work of Levitas et al. [12]. When ∅ = 90 , the dis-
εare ∅
inhomogeneous deformation,
tribution of equivalent plasticthestrain
bandappeared
structuresuniformly.
could be observed in the case
Additionally, of ∅ = with
the region 60◦ ,
while
higherthe band structure
equivalent plasticcould
strainnot be clearly
could be seen observed
when 𝜀 in=the0.9case
whenof ∅ 30◦ due
the=phase to the
transfor-
heterogeneous
mation was finished.nucleation of the martensitic phase.

Figure 7. Cont.
Metals 2021,11,
Metals2021, 11,1316
x FOR PEER REVIEW 13
14of
of29
30

Figure7.7.The
Figure Thedistribution
distributionof of martensitic
martensitic phase
phase of single
of single crystal
crystal TRIP TRIP steelinitial
steel with with crystallographic
initial crystallo-
° ° °
graphic orientations of (a)
◦ ∅ = 30 , (b)◦ ∅ = 60 and
orientations of (a) ∅ = 30 , (b) ∅ = 60 and (c) ∅ = 90 . (c)◦ ∅ = 90 .

In TRIP steel, the SIMT is usually associated with plastic strain. When subjected to
plastic deformation, strain accommodation occurred inside the region of severe deforma-
tion. These regions are normally preferred for the nucleation of new sites of martensitic
embryos. In addition, an appropriate combination of plastic deformation with SIMT can
generate inhomogeneous microstructures. Hence, an understanding of the behaviors of
plastic strain during MT is indispensable. Figure 8 shows the distribution of equivalent
plastic strain levels in single crystal TRIP steel at different initial crystal orientations. The
variations in nominal strain, in each case, are considered within the occurrence periods of
MT that correspond to Figure 6b. Here, the red and blue colors indicate higher and lower
equivalent plastic strain.
When ∅ = 30◦ and ∅ = 60◦ , the regions with higher equivalent plastic strains
appeared as the shear band structures and expanded to larger sizes with the promotion of
deformation. Additionally, the shear band intersections could be observed in both cases.
However, the number, the width, and the length of the shear band intersection in the case
of ∅ = 30◦ were larger than those of the shear band intersections in the case of ∅ = 60◦ .
Importantly, upon comparison with Figure 7a,b, respectively, it can be seen that the areas
of the martensitic phase corresponded with the regions of higher equivalent plastic strain.
It is highly possible that the austenite near regions with higher equivalent plastic strain
was transformed into martensite in a further deformation process. The MT progressed in a
similar manner to a chain reaction under the straining process. This result shows that the
SIMT behavior is described successfully in this study.
In addition, Levitas et al. [12] qualitatively demonstrated that the regions of shear band
intersections are favored for transformation works. Transformation work depended signifi-
cantly on the number of active shear band intersections as the macroscopic strain increased.
In the case of ∅ = 30◦ , the higher number of shear band structures led to an increase in the
number of the active shear band intersections. Consequently, the necessary transforma-
tion work could be provided, and phase transformation occurred earlier compared to the
process in the case of ∅ = 60◦ . In practice, during plastic deformation, ε0-martensite can
contain a small fraction of the total shear band structure, and α0 -martensite can be formed
quickly at the intersections of ε0-martensite where two intersecting ε0-martensite laths
are formed. Figure 8a,b illustrate that there was an implicit appearance of strain-induced
ε-martensite inside the generation of the huge shear bands. The results are consistent with
the findings in the work of Levitas et al. [12]. When ∅ = 90◦ , the distribution of equivalent
plastic strain appeared uniformly. Additionally, the region with higher equivalent plastic
strain could be seen when ε n = 0.9 when the phase transformation was finished.
Metals 2021, 11, 1316 14 of 29
Figure 7. The distribution of martensitic phase of single crystal TRIP steel with initial crystallo-
graphic orientations of (a) ∅ = 30° , (b) ∅ = 60° and (c) ∅ = 90° .

Metals 2021, 11, x FOR PEER REVIEW 15 of 30

Figure 8.
Figure 8. The
Thedistribution
distributionofof
equivalent
equivalent plastic strain
plastic of single
strain crystal
of single TRIP TRIP
crystal steel with
steelinitial
with crystal-
initial crystallo-
lographic orientations of (a) ∅ = 30° ,◦(b) ∅ = 60° and◦ (c) ∅ = 90° . ◦
graphic orientations of (a) ∅ = 30 , (b) ∅ = 60 and (c) ∅ = 90 .
Figure
Figure99showsshows thethe
distribution
distributionof the
ofrotation angles angles
the rotation of the transformation variant vari-
of the transformation
of single crystal TRIP steel in different initial crystallographic orientations, such as 𝜀 =
ant of single crystal TRIP steel in different initial crystallographic orientations, such as
0.6~1.0. In this figure, the counter-clockwise direction of the rotation angle is positive. It
ε n = 0.6 ∼ 1.0. In this figure, the counter-clockwise direction of the rotation angle is posi-
can be seen that when ∅ = 30° and ∅ =◦ 60° , the regions with higher rotation angles were
quite heterogeneously. Compared=with
tive. It can be seen that when ∅ and ∅7,=the
30 Figure 60◦regions
, the regions with higher
with higher rotationrotation
angles angles
were
correspond to the transformed regions of the martensitic phases. It is clear that the mar-rotation
quite heterogeneously. Compared with Figure 7, the regions with higher
angles
tensiticcorrespond
phase and theto transformation
the transformed regions
strain had aof the martensitic
significant effect onphases. It is clearofthat the
the distribution
martensitic phase and the transformation strain had a significant effect
the rotation angle of the transformation variant. In all cases of crystal orientations, on the distribution
the
of the rotation
values angle
of rotation of were
angles the transformation
increased with the variant. In allofcases
promotion of crystal
deformation. Inorientations,
addition, the
values of rotation
the ranges and the angles
values ofwerethe increased with of
rotation angles thethe
promotion of deformation.
transformation variant wereInde- addition,
creased with the increasing of the initial crystal orientations. Although the homogeneous
distribution could be obtained when ∅ = 90° , the variation of the rotation angles ap-
peared due to the formation of different variants.
 of single crystal TRIP steel in different initial crystallographic orientations, such as 𝜀 =
0.6~1.0. In this figure, the counter-clockwise direction of the rotation angle is positive. It
can be seen that when ∅ = 30° and ∅ = 60° , the regions with higher rotation angles were
quite heterogeneously. Compared with Figure 7, the regions with higher rotation angles
Metals 2021, 11, 1316 correspond to the transformed regions of the martensitic phases. It is clear that the mar- 15 of 29
tensitic phase and the transformation strain had a significant effect on the distribution of
the rotation angle of the transformation variant. In all cases of crystal orientations, the
values of rotation angles were increased with the promotion of deformation. In addition,
the
the ranges and the
ranges and the values
valuesofofthetherotation
rotationangles
anglesof of
thethe transformation
transformation variant
variant werewere
de- de-
creased with the increasing of the initial crystal orientations. Although the homogeneous
creased with the increasing of the initial crystal orientations. Although the homogeneous
◦
distribution
distribution could
could be
beobtained
obtainedwhenwhen∅∅==90 90°,,the
thevariation
variationofofthe
therotation angles
rotation anglesappeared
ap-
due to the formation of different variants.
peared due to the formation of different variants.

Metals 2021, 11, x FOR PEER REVIEW 16 of 30

Figure9.9. The
Figure The distribution
distribution of
of the
therotation
rotationangle
angleofofthe
thetransformation
transformation variant of single
variant crystal
of single TRIP
crystal TRIP
° ° °
steel with initial crystallographic orientations of (a) ∅ = 30 , (b)
◦ ∅ = 60 and
◦ (c)
steel with initial crystallographic orientations of (a) ∅ = 30 , (b) ∅ = 60 and (c) ∅ = 90 . ∅ = 90 . ◦

4.3. Polycrystal TRIP Steel

Polycrystal materials are composed of many crystallites that vary in size and orien-
tation. In this section, a numerical analysis of polycrystal TRIP steel is presented. Figure
 Metals 2021, 11, 1316 16 of 29

4.3. Polycrystal TRIP Steel

Polycrystal materials are composed of many crystallites that vary in size and orienta-
tion. In this section, a numerical analysis of polycrystal TRIP steel is presented. Figure 10
presents (a) the nominal stress versus nominal strain and (b) the martensitic volume fraction
, x FOR PEER REVIEW 17 of 30
and nominal strain of 4 and 14-grain polycrystal models with the initial crystal orientations
◦ ◦
are assigned randomly from 0 to 90 for each grain.

10. (a) Nominal

FigureFigure stress versus
10. (a) Nominal nominal
stress versusstrain and strain
nominal (b) theand
volume fraction
(b) the of martensite
volume versus
fraction of nominal
martensite strain with
versus
random initial crystallographic orientation in each grain.
nominal strain with random initial crystallographic orientation in each grain.

In Figure 10, it can be seen that the nominal stress of the 14-grain model, at ε = 0 ∼ 0.75,
n
Figure 11 presents the distribution of the martensitic phase of the 4- and 14-grain
was higher than that in the case of the 4-grain model. In addition, the martensitic volume
models as 𝜀 = 0.05~0.3 when the initial crystal orientation was given randomly for each
fraction and the level of saturation were higher for the 14-grain model. Theoretically, with
grain. Due to the the
strong
same sizedof
effect the the
cells, initial crystal
14-grain orientation
unit on eachfiner
cell could provide grain, the distribu-
grains compared with the
tions of martensitic
4-grain unit cell. However, there was no consideration of the effect ofhetero-
phase in both the 4- and 14-grain polycrystals were extremely grain size in this
geneous. Due to the infinite
model. The medium
differencesbeing
shown considered,
in Figure 10and thebesize
might dueof
tothe
twopolycrystal cellsthe strong
reasons. At first,
being very small, effect
the numbers
of initial of grains
crystal significantly
orientation influenced
on each the mechanical
grain induced unpredictableproperties
behavior. Secondly,
due to
and the behaviors of SIMT. the slip mechanism, which was activated differently due to the variation of initial
crystal orientations of each grain, the mismatching of the slip shear among the grains in the
case of 14-grain model was greater than in the case of the 4-grain model. The increase in
mismatching behavior made the slip more difficult, and then made the materials stronger.
Consequently, the different martensitic variants formed caused different microstructures
and macroscopic behaviors.
Figure 11 presents the distribution of the martensitic phase of the 4- and 14-grain
models as ε n = 0.05 ∼ 0.3 when the initial crystal orientation was given randomly for
each grain. Due to the strong effect of the initial crystal orientation on each grain, the
distributions of martensitic phase in both the 4- and 14-grain polycrystals were extremely
heterogeneous. Due to the infinite medium being considered, and the size of the polycrystal
cells being very small, the numbers of grains significantly influenced the mechanical
properties and the behaviors of SIMT.
Figure 12 illustrates the distribution of the rotation angle of the transformation variant
of polycrystal TRIP steel for different numbers of grains when the initial crystallographic
orientations were given randomly as ε n = 0.6 ∼ 1.0. In this figure, the counter-clockwise
direction indicates the positive side. As predicted, the regions with higher rotation angles
were very different between the two cases. The martensitic phase and the transformation
strain had a significant effect on the distribution of the rotation angle of the transformed
variant. Consequently, the values of the rotation angles were increased with the promotion
of distortion of the grains. In the case of the 14-grain model, the ranges of high rotation
angles of the transformation variant were greater than those in the 4-grain model, and
the highest rotation angle of the transformation variant in the 14-grain model was also
higher than that of the 4-grain model. The clear difference between the distributions of
 Figure 10. (a) Nominal stress versus nominal strain and (b) the volume fraction of martensite versus
nominal strain with random initial crystallographic orientation in each grain.

Figure 11 presents the distribution of the martensitic phase of the 4- and 14-grain
models
Metals 2021, 11, 1316 𝜀 = 0.05~0.3 when the initial crystal orientation was given randomly for each 17 of 29
as
grain. Due to the strong effect of the initial crystal orientation on each grain, the distribu-
tions of martensitic phase in both the 4- and 14-grain polycrystals were extremely hetero-
geneous. Due to the infinite
rotation medium
angles being considered,
of the transformation andinthe
variant thesize
twoof the might
cases polycrystal cellscaused by
have been
being very small,the
themisorientation
numbers of grains
amongsignificantly influenced
the grains. The the effect
mismatching mechanical properties
among the grains in the case
and the behaviorsofof
theSIMT.
14-grain model was much greater compared to that of the 4-grain model.

Metals 2021, 11, x FOR PEER REVIEW 19 of 30

mechanical properties. Next, an analysis on different textures formed by different pre-

ferred crystallographic orientations is presented for both polycrystal models. Figure 13
shows the comparisons of the volume fraction of martensite versus nominal strain in the
Figure Figure
11. The 11.
distribution 4-martensitic
of and 14-grain
The distribution models
of martensitic
phase of (a) in which
phase (a)the
of and
4-grain (b)preferred
4-grain crystal
and (b)
14-grain orientation
14-grain
polycrystal were
polycrystal
TRIP given
TRIP
steel with as
steel
random 30° and
initial
crystal with random initial60
orientations. °
.
crystal orientations.

Figure 12 illustrates the distribution of the rotation angle of the transformation vari-
ant of polycrystal TRIP steel for different numbers of grains when the initial crystallo-
graphic orientations were given randomly as 𝜀 = 0.6~1.0. In this figure, the counter-
clockwise direction indicates the positive side. As predicted, the regions with higher rota-
tion angles were very different between the two cases. The martensitic phase and the

Figure 12. Cont.

Metals 2021, 11, 1316 18 of 29

Metals 2021, 11, x FOR PEER REVIEW 19 of 30

Figure12.
Figure 12. The
The distribution
distribution of
of the
the rotation
rotationangle
angleofofthe
thetransformation
transformationvariant ofof
variant (a)(a)
4-grain and
4-grain (b)
and
14-grain
(b) polycrystal
14-grain TRIP
polycrystal steel
TRIP with
steel withcrystallographic orientations
crystallographic given
orientations randomly.
given randomly.

The initial crystal orientation in each grain significantly affected the formation of the
shear band structure. In nature, polycrystal materials tend to form texture types due to
the preferable crystallographic orientations. A polycrystalline with initial orientations
that which are fully random is said to have no distinct texture. On the contrary, if the
crystallographic orientations are not given randomly, but have a preferable orientation,
then the polycrystal material can possess a weak, moderate or strong texture, and shows
the corresponding mechanical properties. Next, an analysis on different textures formed by
different preferred crystallographic orientations is presented for both polycrystal models.
Figure 13 shows the comparisons of the volume fraction of martensite versus nominal
strain
Figurein
12.the
The4-distribution
and 14-grain models
of the in which
rotation angle ofthe
thepreferred crystal
transformation orientation
variant were and
of (a) 4-grain given
(b)
as 30◦ and
14-grain 60◦ .
polycrystal TRIP steel with crystallographic orientations given randomly.

Figure13.
Figure 13.The
Thevolume
volumefraction
fractionof
ofmartensite
martensiteversus
versusnominal
nominalstrain
strainunder
undervarious
variousinitial
initialcrystallo-
crystallo-
graphic orientations in the parent phase.
graphic orientations in the parent phase.

Fromthe
From themacroscopic
macroscopicpoint
pointof
ofview,
view,ititwas
waspredictable
predictablethat
thatthe
theresults
resultsof
ofboth
bothmodels
models
coincided since the perfect textures were similar. However, from the microstructural
coincided since the perfect textures were similar. However, from the microstructural point point
of view,
of view, there were
wereclear
cleardifferences
differencesininthethe
evolution of the
evolution martensitic
of the phase
martensitic and the
phase andstrain
the
level, with
strain level,saturation between
with saturation the 4- and
between the 14-grain models,models,
4- and 14-grain as shown as in Figure
shown in13. In addi-
Figure 13.
tion, compared with Figure 10b, the saturation process in the martensitic volume fraction of
polycrystal materials with a preferred orientation is faster than the saturation process of
polycrystalline as the crystal orientations are given randomly. The mismatch in orientations
between the grains is one possible reason that an effect was induced that could suppress the
phase transformation process.
Metals 2021, 11, 1316 19 of 29

In addition, compared with Figure 10b, the saturation process in the martensitic volume
fraction of polycrystal materials with a preferred orientation is faster than the saturation
process of polycrystalline as the crystal orientations are given randomly. The mismatch
in orientations between the grains is one possible reason that an effect was induced that
could suppress the phase transformation process.
Figures 14 and 15 represent the distribution of the martensitic phase of 4- and 14-grain
polycrystal TRIP steel with different preferred orientations from ε n = 0.1 ∼ 0.35. In these
figures, the regions with blue and red colors denote the austenitic and martensitic phases,
respectively. For both preferred orientations, the formed martensitic phase could be observed
as shear band structures. Of course, the direction, width, and size of the bands were highly
Metals 2021, 11, x FOR PEER REVIEW
different in each case. In both the 4- and 14-grain models, while the shear band structures 20 of 30
◦
could be seen at a low strain level (ε n < 2) at a preferred orientation of 30 , the model with a
preferred orientation of 60◦ provided the shear band structures at a large strain level (ε n > 2).
(𝜀𝜀𝑛𝑛 > 2). Therefore,
Therefore, not only thenot only the
numbers numbers
of grains, butof grains,
also but alsoorientations
the preferred the preferred orientations
strongly affect
strongly
the affectofthe
formation formation
shear of shear band
band structures structures inTRIP
in polycrystalline polycrystalline
steel. TRIP steel.

Figure 14. The distribution of martensitic phase of 4-grain polycrystal TRIP steel with a preferred
Figure 14. The distribution
◦
of martensitic ◦
phase of 4-grain polycrystal TRIP steel with a preferred
orientation
orientationof (a)∅∅ =
of(a) = 30
30° and (b) ∅∅ =
and (b) = 60
60°..

In practice, the morphology of the martensitic phase is varied due to the contents of
In practice, the morphology of the martensitic phase is varied due to the contents of
carbon in steels. The low carbon steel, which varied in the range 0 ~ 0.6% carbon, provided
carbon in steels. The low carbon steel, which varied in the range 0 ~ 0.6% carbon, provided
the lath martensite, while the high carbon steel provided the plate martensite as the content
the lath martensite, while the high carbon steel provided the plate martensite as the content
of carbon was greater than 1%. From the distribution of martensitic phase in different
of carbon was greater than 1%. From the distribution of martensitic phase in different num-
numbers of grains and the initial preferred crystal orientations shown in Figures 14 and 15,
bers of grains and the initial preferred crystal orientations shown in Figures 14 and 15, it can
it can be seen that the appearances of the shear band structures contribute significantly to
be seen
the that the appearances
lath martensitic of the With
morphologies. sheartheband structures
promotion ofcontribute significantly
plastic deformation, thetomarten-
the lath
martensitic morphologies. With the promotion of plastic deformation,
sitic laths might have assembled to form the block. The Kurdjumov—Sachs orientation the martensitic laths
might have maintained
relationship assembled to formMT
during the can
block. Thea hierarchy
cause Kurdjumov−Sachs
of differentorientation relationship
microstructural units
maintained during MT can cause a hierarchy of different microstructural units rather than
rather than laths or blocks such as packets. Nonetheless, this is quite difficult to distinguish
laths or blocks
because such as complexity.
of the atomic packets. Nonetheless, this are
Hence, laths is quite
much difficult
easier to
to distinguish
observe than because
blocks.of
the atomic complexity.
◦ Hence, laths are much easier to observe than blocks.
When ∅ = 60 , as described above, the formation of martensite was much more difficult., When ∅ = 60 °

as described
This may be dueabove,
to the formation of martensite
a misorientation between the wasgrains,
much more difficult.the
even though This maycrystal
same be due
to a misorientation between the grains, even though the same crystal orientation was con-
sidered for all of the grains. Due to the differences in the habit planes of the embryos, it was
possible to partition the austenitic phase to form martensite, leading to the formation of a
plate martensitic morphology. Therefore, the martensitic morphology related to the shear
band formation at a small length scale should be considered further in the near future.
Metals 2021, 11, 1316 20 of 29

orientation was considered for all of the grains. Due to the differences in the habit planes
of the embryos, it was possible to partition the austenitic phase to form martensite, leading
to the formation of a plate martensitic morphology. Therefore, the martensitic morphology
Metals 2021, 11, x FOR PEER REVIEW 21 of 30
related to the shear band formation at a small length scale should be considered further in
the near future.

Figure 15.
Figure 15. The
The distribution
distribution of
of martensitic
martensitic phase
phase of
of 14-grain
14-grain polycrystal
polycrystal TRIP
TRIP steel
steel with
withaapreferred
preferred
° °
orientation of (a) ∅ = 30 ◦ and (b) ∅ = 60
orientation of (a) ∅ = 30 and (b) ∅ = 60 . ◦ .

4.4.
4.4. An
An Analysis
Analysis of
of the
the Size
Size of
of the
the Martensitic
Martensitic Embryo
Embryo
4.4.1.
4.4.1. Single
Single Crystal
Crystal TRIP
TRIP Steel
Steel
As
As discussed
discussed in in previous
previous parts,
parts, the
the initial
initial crystallographic
crystallographic orientation
orientation ofof embryos
embryos
strongly
strongly affects the transformation process. Furthermore, the potential of the embryosto
affects the transformation process. Furthermore, the potential of the embryos to
nucleate
nucleate also
also depends
depends on on their
their shape
shape and
and size
size at
at the
the considered
considered scale
scale [47,48].
[47,48]. To
To clearly
clearly
understand
understand the the effect
effectofofthe
the size
size of martensitic
of martensitic embryo
embryo on theonSIMT,
the SIMT, analyses
analyses of the
of the scaling
scaling lengths of the cellular automata and the sizes of cells of single crystal
lengths of the cellular automata and the sizes of cells of single crystal steel are presented. steel are
presented. Figure 16a describes the nominal stress versus nominal strain,
Figure 16a describes the nominal stress versus nominal strain, and (b) the volume fraction and (b) the
volume fraction
of martensite of martensite
versus versusofnominal
nominal strain, strain, TRIP
single crystal of single
steelcrystal
when TRIP
∅ = 60steel
°
forwhen
three
◦
= 60 for three 10 × × 15 and × 20
∅different levels of different
mesh sizes,levels of mesh
in which 10sizes,
× 10, in15 which
× 15 and 2010,
× 2015indicate the20coarse
indicate the coarse mesh, intermediate and fine mesh, respectively. The large, intermediate,
mesh, intermediate and fine mesh, respectively. The large, intermediate, and small em-
and small embryos are considered to correspond to the sizes of the elements. As shown in
bryos are considered to correspond to the sizes of the elements. As shown in Figure 16,
Figure 16, although the nominal stresses of the monocrystal TRIP steel at all three levels
although the nominal stresses of the monocrystal TRIP steel at all three levels of mesh
of mesh were almost the same, the nominal stress in the case of coarse mesh was slightly
were almost the same, the nominal stress in the case of coarse mesh was slightly lower
lower than the corresponding values in other cases. Additionally, the evolution of the
than the corresponding values in other cases. Additionally, the evolution of the marten-
martensitic volume fraction appeared to occur in a stepwise manner in the case of coarse
sitic volume fraction appeared to occur in a stepwise manner in the case of coarse mesh,
mesh, and the saturation level was also slightly slower than those of intermediate and fine
and the saturation level was also slightly slower than those of intermediate and fine
meshes. It is possible that the larger embryo introduced by the coarse element was harder
meshes. It is possible that the larger embryo introduced by the coarse element was harder
to nucleate, but once it nucleated, the saturation rate was faster compared to the cases of
to nucleate, but once it nucleated, the saturation rate was faster compared to the cases of
smaller embryos.
smaller embryos.
 MetalsREVIEW
, x FOR PEER 2021, 11, 1316 22 of 30 21 of 29

Figure Figure 16. The dependence

16. The dependence of mesh in
of mesh refinement refinement in (a)
single crystal single crystal
Nominal (a)versus
stress Nominal stress
nominal versus
strain and nominal
(b) the volume
fractionstrain and (b)versus
of martensite the volume fraction
nominal strain. of martensite versus nominal strain.

Figure 17 describes Figure

the 17 describes the
distribution of distribution
martensiticofphase martensitic phase in
in different different
mesh sizesmesh
when sizes when
ε n = 0.6 ∼ 0.85. In this figure, the red and blue colors denote martensite and austenite,
𝜀 = 0.6~0.85. In this figure, the red and blue colors denote martensite and austenite, re-
respectively. The band structure clearly expresses the evolution of martensite. Nonetheless,
spectively. The band
with structure clearlyinexpresses
the same change the evolution
nominal strain, the regions of of
martensite.
martensiticNonetheless,
nucleation in the cases
with the same changeof the coarse mesh, intermediate mesh and fine mesh were different.inImportantly,
in nominal strain, the regions of martensitic nucleation the cases as band
of the coarse mesh, intermediate
structures meshat
were formed andεn =fine mesh
0.65, were different.
comparing Importantly,
the three levels of meshes, asthe
band
widths of the
structures were formed at 𝜀 =are
band structures 0.65, comparing
significantly the three
different due tolevels of meshes,
the content the widths
of martensitic phaseofinside the
the band structures are significantly different due to the content of martensitic phase in- among
band structures. Furthermore, the spaces between the pairs of neighboring bands
the three Furthermore,
side the band structures. cases were also the different.
spacesAlthough
betweenonly theapairs
smallofchange in the sizes
neighboring of martensitic
bands
among the three embryos
cases were wasalsocaused, the shear
different. band formation
Although only a smalland martensitic
change in volume
the sizesfraction
of were
strongly affected. Of course, conventional CPFEM is limited in terms of mesh sensitivity,
martensitic embryos was caused, the shear band formation and martensitic volume frac-
and this sensitivity is insufficient to obtain the size dependent behavior with high accuracy.
tion were strongly Theaffected. Of course,
mesh sensitivity shouldconventional
be eliminated CPFEM is limited
in the near future. Ininthis
terms
study,of the
mesh
authors only
sensitivity, and this sensitivity is insufficient to obtain the size dependent
focused on the advantages of a simple and effective methodology to establish behavior with
the effect of
high accuracy. The themesh
lengthsensitivity
scale from should
the size be eliminated
of embryo in the nearthe
by introducing future. In this study,
CA approach.
the authors only focused Next,on the advantages
a comparison of theofsizes
a simple
of unitandcellseffective
of single methodology
crystal TRIP steel to es-
is presented
tablish the effect inofFigure 18. The
the length sizesfrom
scale of thethecells areof
size considered
embryo at bythree the× CA
level, at 0.1
introducing ap-× 0.5 and
0.1, 0.5
proach. 1.0 × 1.0 mm, with ∅ = 60◦ . From Figure 18a, it can be seen that the nominal stresses
for all three
Next, a comparison cell sizes
of the sizes were
of unit quite similar.
cells However,
of single crystalasTRIP
phasesteel
transformation
is presented occurred at
ε n = 0.64, the nominal strain of the large 1.0 × 1.0 mm cell was slightly lower than those of
in Figure 18. The sizes of the cells are considered at three level, at 0.1 × 0.1, 0.5 × 0.5 and
the two other cases. Although the nominal stresses of the 0.1 × 0.1 and 0.5 × 0.5 mm cells
1.0 × 1.0mm, with were 60° . From
∅ =almost the same,Figure 18a, it canofbe
the evolutions theseen that thephase
martensitic nominal stresses
appeared to befor
different.
all three cell sizes were quite19similar.
Figure shows However,
the distributionas phase transformation
of martensitic phase occurred
for different 𝜀 =sizes. For
at cell
0.64, the nominalallstrain of the
cell sizes, thelarge
band1.0 × 1.0mm
structure cell was slightly
corresponding to the lower than phase
martensitic thosecan of the
be observed.
two other cases. Although
When nominal the nominal
strain ε n stresses
= 0.8, the of saturation
the 0.1 × 0.1 andof0.5
levels × 0.5mmfor
martensite cells
thewere
0.5 × 0.5 and
almost the same, 1.0 the×evolutions
1.0 mm cells ofwere completed, but
the martensitic phasein the case of 0.1
appeared × 0.1
to be mm cell, the MT was not
different.
finished. Moreover, the amounts of martensitic phase
Figure 19 shows the distribution of martensitic phase for different cell sizes. and the widths of theFor
band
allstructures
at the same nominal strain for all three cell sizes
cell sizes, the band structure corresponding to the martensitic phase can be observed. were clearly different. This demonstrates
that the cell size and the size of the embryo influence the SIMT process.
When nominal strain 𝜀 = 0.8, the saturation levels of martensite for the 0.5 × 0.5 and 1.0
× 1.0mm cells were completed, but in the case of 0.1 × 0.1mm cell, the MT was not finished.
Moreover, the amounts of martensitic phase and the widths of the band structures at the
same nominal strain for all three cell sizes were clearly different. This demonstrates that
the cell size and the size of the embryo influence the SIMT process.
Metals 2021, 11, 1316 22 of 29
Metals 2021, 11, x FOR PEER REVIEW 23 of 30

Figure 17. The distribution of the martensitic phase of single crystal TRIP steel with different mesh
Figure 17. The distribution of the martensitic phase of single crystal TRIP steel with different mesh
sizes (a) coarse mesh, (b) intermediate mesh, and (c) fine mesh.
sizes (a) coarse mesh, (b) intermediate mesh, and (c) fine mesh.
 Metals 2021, 11, 1316 23 of 29
1, 11, x FOR PEER REVIEW 24 of 30

Metals 2021, 11, x FOR PEER REVIEW 24 of 30

Figure 18.Figure 18. The dependence

The dependence ofFigure
the cell of
Thethe
18.size (a) cell sizestress
nominal
dependence (a) nominal
versus
of the stress
nominal
cell size versus nominal
strainstress
(a) nominal and (b) strain
the
versus andfraction
volume
nominal (b) the
strain ofvol-
and martensite
(b) the vol-
ume fraction
versus nominal ume fraction
strain. of martensite of martensite
versus nominalversus
strain.nominal strain.

Figure 19. The distribution of the martensitic phase of single crystal TRIP steel with different cell
Figure 19. The distribution of the martensitic phase of single crystal TRIP steel with different cell
sizes (a) 0.1 × 0.1 mm, (b) 0.5 × 0.5 mm, and (c) 1.0 × 1.0 mm.
sizes (a) 0.1 × 0.1 mm, (b) 0.5 × 0.5 mm, and (c) 1.0 × 1.0 mm.

Figure 19. The distribution of the martensitic phase of single crystal TRIP steel with different cell
sizes (a) 0.1 × 0.1 mm, (b) 0.5 × 0.5 mm, and (c) 1.0 × 1.0 mm.
 4.4.2. Polycrystal TRIP Steel
To confirm the existence of the length scale effect, the widths of the shear band struc-
tures,
Metals 2021, 11, 1316 which are described by the density of higher equivalent plastic strains in the 4-grain 24 of 29
polycrystal model, are discussed with different mesh sizes. A preferred orientation of ∅ =
60° was chosen in this analysis to remove the strong effect of initial crystal orientation on
each grain. Figure 20 shows the macroscopic and microscopic comparisons between
4.4.2. Polycrystal TRIP Steel
coarse and fine mesh of the 4-grain polycrystal model.
To confirm the existence of the length scale effect, the widths of the shear band
As shown instructures,
Figure 20,which = 0.4~1.0,
at 𝜀 are the nominal stresses and evolutions of mar-
described by the density of higher equivalent plastic strains in the 4-
tensite were very grain
similar for both mesh sizes. However,
polycrystal model, are discussed withdifferences
different mesh could
sizes.beAseen at 𝜀 orientation
preferred = of
0~0.4 when phase ∅ transformation
= 60 was chosenoccurred.
◦ In Figure
in this analysis 20b, the
to remove it can be seen
strong effect that the satura-
of initial crystal orientation
tion level of martensite
on eachingrain.
the case of the
Figure fine mesh
20 shows model is slower
the macroscopic at 𝜀 = 0~0.25,
and microscopic but it between
comparisons
proceeds faster in the subsequent process, with a value of 𝜀 = 0.25~0.4.
coarse and fine mesh of the 4-grain polycrystal model.

FigureFigure
20. The20. The dependence
dependence of meshof mesh refinement
refinement as size ofas size of(a)
embryo embryo (a)stress
nominal nominal stress
versus versus
nominal nominal
strain and (b) the
volumestrain andof(b)
fraction the volume
martensite fraction
versus nominalofstrain.
martensite versus nominal strain.

Figure 21 shows theAs distribution

shown in Figure 20,equivalent
of the ∼ 1.0, strain
at ε n = 0.4plastic the nominal stresses
of 4-grain and evolutions of
polycrystal
martensite were very similar for both mesh sizes. However, differences could be seen at
models in the cases of both coarse mesh and fine mesh. The color bars, which indicate the
ε n = 0 ∼ 0.4 when phase transformation occurred. In Figure 20b, it can be seen that the
range of equivalent plastic level
saturation strain,
of are unifiedinfor
martensite theboth mesh
case of sizes.
the fine Though
mesh model the shearatband
is slower ε n = 0 ∼ 0.25,
structures can be but
observed in both cases, at the same nominal strain, the widths
it proceeds faster in the subsequent process, with a value of ε n = 0.25 of band
∼ 0.4.
structures are different, which
Figure corresponds
21 shows to theofregions
the distribution of higher
the equivalent equivalent
plastic plasticpolycrystal
strain of 4-grain
strain. The phenomenon
models in may
thehave
cases been
of bothcaused
coarseby the and
mesh size fine
of the martensitic
mesh. The colorembryo
bars, whichon indicate
the range of equivalent
each grain in the polycrystal materials. plastic strain,
It is noted arein
that unified for bothmaterials,
polycrystal mesh sizes. theThough
grain the shear
band structures can be observed in both cases, at the same nominal
morphology is varied for each Voronoi, and thus, the size of the embryos is also different strain, the widths of
depending on each Voronoi. Therefore, the size of the martensitic embryos is a compli- plastic
band structures are different, which corresponds to the regions of higher equivalent
strain. The phenomenon may have been caused by the size of the martensitic embryo on
cated issue and plays an important role in the SIMT phenomenon.
each grain in the polycrystal materials. It is noted that in polycrystal materials, the grain
morphology is varied for each Voronoi, and thus, the size of the embryos is also different
depending on each Voronoi. Therefore, the size of the martensitic embryos is a complicated
issue and plays an important role in the SIMT phenomenon.
Metals 2021, 11, 1316 25 of 29
Metals 2021, 11, x FOR PEER REVIEW 26 of 30

Figure21.
Figure 21.The
Thedistribution
distributionofofthe
theequivalent
equivalentplastic
plasticstrain
strainofof4-grain
4-grainpolycrystal
polycrystalTRIP
TRIPsteel
steelwith
with
different mesh sizes (a) coarse mesh, and (b) fine mesh.
different mesh sizes (a) coarse mesh, and (b) fine mesh.

4.5.Discussion
4.5. Discussionon onSize
SizeDependency
Dependency
It is clear that the cellsize
It is clear that the cell sizewhich
whichcancanbebeconsidered
consideredasasaalength
lengthscale
scale[42],
[42],induces
inducesaa
significanteffect
significant effectononSIMT.
SIMT.InInfact,
fact,during
duringplastic
plasticdeformation,
deformation,different
differentlength
lengthscales
scalescan
can
appearbeside
appear besidethe
themartensitic
martensiticembryo.
embryo.For For instance,
instance, when
when undergoing
undergoing plasticity
plasticity at aatcrystal
a crys-
tal scale,
scale, the the dislocations
dislocations cancan be induced
be induced by bythethe slip,
slip, andand then
then bebedistributed
distributedand andpiled-up
piled-up
within
withinthethedeforming
deformingcrystalline
crystallinestructure.
structure.This
Thismechanism
mechanismcan cannucleate
nucleatenew
newsites
sitesasasem-
em-
bryos inside the resulting martensitic phase. Furthermore, the accumulation
bryos inside the resulting martensitic phase. Furthermore, the accumulation of disloca- of dislocations
induced by the by
tions induced gradient effect provides
the gradient additional
effect provides strain hardening
additional including
strain hardening the length
including the
scale
lengtheffect ofeffect
scale Burger’s vector. On
of Burger’s the other
vector. On the hand,
otherthe martensitic
hand, embryosembryos
the martensitic are distributed
are dis-
heterogeneously at the crystal
tributed heterogeneously at thescale, and
crystal this and
scale, leads to leads
this a distinctive microstructure.
to a distinctive Some
microstructure.
techniques, such assuch
Some techniques, the strain
as the gradient or non-local
strain gradient approach,
or non-local can becan
approach, applied to express
be applied to ex-
more length scale effects.
press more length scale effects.
Metals 2021, 11, 1316 26 of 29

As reviewed in Section 1, the use of constitutive models with the same martensitic
volume fraction as an internal kinetic descriptor in the macroscopic investigation of plas-
ticity theory can lead to the elimination of size-related effects. These assumptions may
cause many inaccurate predictions in understanding the effect of size on SIMT in relation
to shear band formation. In this work, the constitutive model is introduced without as-
suming small strain or using a kinetic model that uses the volume fraction as an internal
variable. It is well known that the lath martensitic microstructure with shear band struc-
tures formed in individual crystals has a very high dislocation density. Obviously, the
consideration of the dislocation mechanism is necessary to capture the size-dependent
behavior more accurately.
One of the advantages of the numerical model is that the length scale effect, which is
related to SIMT behavior and shear band formation, can be realized in the conventional
CPFEM framework by applying the CA approach. In addition, the introduced model can
be flexibly extended and straightforwardly implemented not only by means of an in-house
code but also using a commercial finite element package. In the near future, the mechanisms
of shear band structures and multiple length scale effects should be investigated more
deeply by considering the dislocation motion that is associated with the effects of the strain
gradient. Furthermore, in addition to nucleation, the diffusion process of embryo should
be considered by coupling with a phase field approach.

5. Concluding Remarks
In this study, a numerical simulation of SIMT in relation to the shear band formation
in crystalline TRIP steel has been conducted. The constitutive model is formulated based
on the CPFEM theory coupled with the CA approach and is consistent within a finite de-
formation framework under an infinite medium. The simulation results show a significant
interaction of plasticity and MT during the deformation process. The following conclusions
can be drawn:
1. The numerical model, which combines the CPFEM and CA approaches in this study,
is applied efficiently to describe the basic features of SIMT in crystalline TRIP steel.
2. The distributions of plastic strain and the martensitic phase are similar and explicitly
formed as a shear band structure. The regions of the shear band structure, and their
intersection, are thus effective sites for the nucleation of α0 -martensite.
3. The numbers, width, and direction of the bands, in the formation of the band struc-
tures, are significantly affected by the crystal orientations.
4. In polycrystal models, the numbers of grains can greatly influence the strength, SIMT
behavior and the formed microstructures of the crystalline TRIP steel.
5. By analyzing the cell size and the mesh size in single and polycrystal models, the
results show that the sizes of embryos and cells strongly influence the shear band
formation and the martensitic volume fraction of crystal TRIP steel.

Author Contributions: Data curation, T.I.; Formal analysis, T.D.T. and T.I.; Funding acquisition, T.I.;
Investigation, T.D.T. and T.I.; Methodology, T.I.; Project administration, T.I.; Resources, T.I.; Software,
T.I.; Supervision, T.I.; Validation, T.I.; Visualization, T.D.T.; Writing—original draft, T.D.T.; Writing—
review & editing, T.I. All authors have read and agreed to the published version of the manuscript.
Funding: This research received no external funding.
Institutional Review Board Statement: Not applicable.
Informed Consent Statement: Not applicable.
Conflicts of Interest: The authors declare no conflict of interest.

Appendix A. Tangent Modulus Method

In this study, the tangent modulus method proposed by Peirce et al. [22] was applied
for the stability of the computational process. Firstly, during plastic deformation, the
Metals 2021, 11, 1316 27 of 29

increment of shear slip on each slip system that occurred within ∆t was considered by
performing linear interpolation as follows:
. ( a) . ( a)
n o
∆γ(a) = (1 − θ )γt + θ γt+∆t ∆t. (A1)

Here, θ varies from 0 to 1 due to the scheme of the numerical time integration. Using
. ( a)
Taylor expansion for two variables, the approximation of γt+∆t on the right side of the
above equation can be as follows:
. ( a) . ( a)
. ( a) . ( a) ∂γ ∂γ
γt+∆t = γt + ( a )
∆τ (a) + (a) ∆g(a) . (A2)
∂τ ∂g
. ( a)
From the power law for the rate-dependent constitutive model of shear strain rate γ
. ( a)
on the ath slip system, γt+∆t can be rewritten in the following form:
1 ( !)
m
. ( a)

( a)
.
( a) τ
( a) 1 ∆τ (a) ∆g(a)
γt+∆t = sgn τ a 1+ − . (A3)
g( a) m τ ( a) g( a)

Similarly, when considering MT, the increment of transformation strain on the I th

variant system can be expressed as:
. t( I ) . t( I )
n o
∆γt( I ) = (1 − θ )γt + θ γt+∆t ∆t, (A4)

1 ( !)
m
. t( I )

t( I )

t( I )
. (I) τ t( I ) 1 ∆τ t( I ) ∆gt( I )
γt+∆t = sgn τ γ θ 1+ − t( I ) . (A5)
gt( I ) m τ t ( I ) g
After substituting all the necessary components from kinematics relations and trans-
forming the Equations (A3) and (A5), we can obtain the linear system of equations as fol-
lows:
. ( a)
 
20 ∆γt( I ) =
∆γ(a) + ∑ f aI f 1 + F(a) : d ∆t,
I .  (A6)
t( I )
∆γt( I ) 2t 0 ∆γ( a)
+ ∑ f Ia = f 1 + Ftr( I ) : d ∆t.
a

By solving the simultaneously linear Equation (A6), the components to calculate the
increments of shear strain and transformation strain can be obtained.

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