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Integrated Computational Materials Engineering (ICME) for 2015-01-0459

Third Generation Advanced High-Strength Steel Development Published 04/14/2015

Vesna Savic, Louis Hector, Hesham Ezzat, Anil Sachdev, and James Quinn
General Motors Co.

Ronald Krupitzer
Steel Market Development Institute

Xin Sun
Pacific Northwest National Labs

CITATION: Savic, V., Hector, L., Ezzat, H., Sachdev, A. et al., "Integrated Computational Materials Engineering (ICME) for Third
Generation Advanced High-Strength Steel Development," SAE Technical Paper 2015-01-0459, 2015, doi:10.4271/2015-01-0459.
Copyright © 2015 SAE International

Abstract professional societies, that will create the collaborative environment

needed for rapid materials development through the integration of
This paper presents an overview of a four-year project focused on
computational, experimental, and processing tools; (2) enabling
development of an integrated computational materials engineering
research on different material classes for industrial application by
(ICME) toolset for third generation advanced high-strength steels
providing ready access to existing materials data and experimentally-
(3GAHSS). Following a brief look at ICME as an emerging
validated simulation tools for future material development and
discipline within the Materials Genome Initiative, technical tasks in
production; (3) establishing a materials data infrastructure that
the ICME project will be discussed. Specific aims of the individual
facilitates discovery of new materials through a simple data searching
tasks are multi-scale, microstructure-based material model
approach that rapidly directs a researcher to needed computational
development using state-of-the-art computational and experimental
and/or experimental data, and which provides the necessary virtual
techniques, forming, toolset assembly, design optimization,
environment that encourages researchers to share new data; (4)
integration and technical cost modeling. The integrated approach is
creating a future generation of materials researchers in both academia
initially illustrated using a 980MPa grade transformation induced
and industry that will have the training needed to achieve the
plasticity (TRIP) steel, subject to a two-step quenching and
potential for new material development.
partitioning (Q&P) heat treatment, as an example.

In spite of the apparent similarities between ICME and MGI, we

Introduction believe that a key difference rests with the emphasis that ICME
places on computational tool development driven by an overriding
Integrated computational materials engineering, or ICME, is defined
“mission-orientation”. For example, a recent MGI project combined
by the National Research Council [1] as an “emerging discipline” that
the supercomputing resources from several large academic and
is focused on “the integration of materials information, captured in
governmental organizations to predict properties of tens-of-thousands
computational tools, with engineering product performance analysis
of crystalline compounds together with a large number of
and manufacturing-process simulation.” Moreover, “ICME promises
hypothetical compounds that await experimental validation [3-4].
to eliminate the growing mismatch between the materials
Alternatively, a recent ICME project focused on the development of
development cycle and the product development cycle by integrating
material constitutive models for magnesium alloys that capture
materials computational tools and information with the sophisticated
relevant multi-scale physical phenomena that influence processing
computational and analytical tools already in use in engineering fields
[5]. Key processing-microstructure-property relationships were
other than materials” [1]. This is in line with the Materials Genome
integrated into material models used to simulate material and
Initiative (MGI), launched as a means for reducing the time between
component performance in casting, extrusion, and sheet forming
the discovery of new materials and their implementation into
processes for automotive applications. In addition, a cyber-
commercial products by one-half. Four challenges for the MGI,
infrastructure was developed to render data generated in the project
identified by the National Science and Technology Council [2] also
readily accessible to the materials community. Other examples that
apply to ICME. These challenges are: (1) shifting the culture of
include aluminum engine block development and advanced polymer
materials research toward multidisciplinary teams, i.e., “the
matrix composite development for aerospace systems are highlighted
stakeholders” in academia, industry, U.S. government labs, and
in Ref. [2]. Successful applications of ICME for the development of
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aerospace alloys are detailed in Grabowski et al. [6]. Other non- Project Overview
ferrous alloys and a limited number of ferrous alloys (mostly for
The ultimate aim of the 3GAHSS ICME project is to reduce the lead
military applications) have been the focus of recent MGI and ICME
time in developing and applying lightweight 3GAHSS by integrating
programs. However, advanced high strength steels (AHSS), which
material models of different length scales into an ICME toolset.
have found increasing applications in the automotive industry as
Accomplishment of this goal is dependent upon two main project
structural materials as the need for reducing vehicle mass has grown,
objectives for automotive application of 3GAHSS, namely:
are also fertile ground for ICME.
(1) Identify, validate (within 15% of experiments) and assemble
length scale material models for predicting 3GAHSS constitutive
Typical automotive applications of AHSS include energy-absorbing
behavior for component forming and performance; (2) Optimize a
components, such as front/longitudinal rails, rail reinforcements, and
subassembly of no less than four vehicle parts using the ICME-
other anti-intrusion parts, such as door beams, bumpers, roof rails,
generated 3GAHSS toolset with a goal of 35% mass reduction for the
and pillars. These materials derive their excellent properties from
selected subassembly. Department of Energy mechanical property
complex microstructures that include multiple phases such as ferrite,
targets for two grades of 3GAHSS are denoted by the filled green
bainite, pearlite, austenite, and martensite, resulting from carefully
circles in Figure 1. Each of the six tasks associated with the technical
designed chemistries and sophisticated combinations of alloying
components of the project is discussed in the following sections.
constituents and thermo-mechanical processing parameters. For
example, transformation induced plasticity or TRIP steels may
contain both “blocky” and “lath” austenite which differ in size. The
partitioning between strength and ductility during plastic deformation
is dependent upon a diffusionless phase transformation of austenite to
martensite which itself depends upon austenite grain sizes,
morphology, and the chemical constituencies in the austenite grains
[7]. The high Mn content twinning induced plasticity or TWIP steels,
exhibit very high strain hardening with a strain hardening index n >
0.4, strength levels of 500-1200 MPa, and 60-95% elongation to
fracture [8]. Tensile flow curves in these fcc steels exhibit serrations
due to dynamic strain aging and the Portevin Le Châtelier effect [8].
The strength levels of AHSS usually dictate how these materials
fracture [9]. The mechanical behavior of AHSS is often depicted in
an experimentally-derived strength-ductility map (see Ref. [10] and
Figure 1 below) which generically separates the AHSS into three
generations, with the third generation (3GAHSS) currently the focus
of extensive development activity. If ICME is to ultimately diminish
the time required for commercialization of future AHSS, it must
address at least two key issues: (1) ICME must foster the Figure 1. Strength-ductility map for conventional steels (e.g. Mild, BH, CMn,
development of tools that generate accurate digital representations of HSLA), and AHSS (e.g. TRIP, MART, PHS, TWIP). The DOE mechanical
AHSS microstructures, and a basis for performing virtual property targets are denoted by the filled green circles.
experiments on these microstructures for validation of performance
targets for hypothetical AHSS; (2) ICME must enable the generation
Task 2- ICME Constitutive Model Development
of macro-scale constitutive behavior based upon the multi-scale
physical, chemical, and mechanical phenomena in AHSS for vehicle Task 2 is centered on constitutive model development for 3GAHSS
performance simulations. using the ICME approach. The outline of Task 2 is shown in Figure 2,
where the dashed rectangles denote subtasks (ST) that are focused on
Integrated Computational Materials Engineering (ICME) for Third experiments while the solid rectangles denote computationally-
Generation Advanced High-Strength Steel Development is a intensive subtasks. The arrows denote information flow from one
collaborative research project launched in response to a U.S. subtask to the next. Since there are no commercial 3GAHSS that meet
Department of Energy Funding Opportunity Announcement in March the DOE mechanical property targets in Figure 1, a material with a
2012 by the United States Automotive Materials Partnership (USAMP) microstructure consistent with those of future 3GAHSS was required
in conjunction with the Auto/Steel Partnership (A/SP). The project is from which critical experimental data could be generated and passed to
aimed at developing an ICME toolset that accurately predicts the theoretical components of the project for model development and
constitutive behavior of 3GAHSS with a specific focus on vehicle validation. The commercially available Q&P980 steel prepared with a
lightweighting. The project participants include five universities, the two-step Q&P process [7, 11-12] was chosen as the launch point (LP in
USAMP member automotive companies, one U.S. government lab, and the black circle on the left of the figure) for Task 2. Each subtask of
the steel companies that are members of the A/SP. The present paper Task 2 will contribute to a component of the ICME toolset for
provides an overview of tasks 2-6 (with task 1 being program 3GAHSS which will be synthesized (assembled) in Task 4.
management) that form the basis of this new ICME project.
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The goal of the first subtask (ST2.1) is to characterize the flow
properties of the individual phases of 3GAHSS. The micro-pillar
technique reported in Ref. 13 will be utilized. Micro-pillars with a
diameter of 1-2µm and height of 2-5µm will be milled out of each
phase and subjected to uniaxial compression by an indenter to
determine the stress-strain behavior of individual phases. These
results, together with the additional texture and crystallographic
orientation measurements, will provide the experimental basis for
calibration of the crystal plasticity (CP) model in ST2.4. Atom probe
tomography will be used to quantify the chemical constituencies of
the individual steel phases and determine the structure of carbides
[14]. This information will be input to ST2.3.
Subtask 2.2 will provide macro-scale mechanical property data from a
range of tests to validate the models in ST2.4-ST2.6 and activities in
ST2.10. In addition, new 3GAHSS steels will be developed and tested to
ensure that they meet the DOE mechanical property targets. The tests
conducted in this subtask include simple tension over the range of strain
rates of relevance to vehicle performance ( ),
biaxial tension, shear, sheet tension-compression, as well as a variety of
forming limit tests. Where possible, digital image correlation (DIC) will
be used to measure displacement and strain field evolution. Additional
experiments will focus on measuring the austenite transformation to
martensite with strain under various strain paths through a combination
of DIC and synchrotron or neutron diffraction measurements during in
situ deformation [15]. Results will be used to calibrate transformation
kinetics models that will determine the final microstructure of as-formed
parts. Methods for measuring damage events leading up to fracture will
be explored with x-ray tomography in support of ST2.7 [16].
Subtask 2.3 will be focused on providing information to calibrate the
crystal plasticity model in ST2.4 with the ultimate goal of minimizing
the number of experiments required to calibrate the model.
Computation of hardening parameters, defect structures, and alloy
effects on phase chemical stabilities will be explored with a range of
atomistic-scale approaches [17]. For example, first principles
modeling will be combined with the lattice Green's function approach
to optimize dislocation core structures prior to decorating the core
regions with solutes as a means for predicting solute strengthening
[18-19]. Phase field modeling will be used to compute parameters in
the constitutive model that accounts for the austenite transformation
to martensite with strain [20]. While the gap between the atomistic
and the microstructural scales is considerable, there is evidence that
ongoing developments in discrete dislocation modeling coupled with
molecular dynamics simulations promise to fill this gap for ferrous
materials in the future [21].
The focus of ST2.4 will be on computing information about the
mechanical properties of phases on the microstructural scale with the
goal to develop a computationally efficient and accurate crystal
plasticity finite element model (CPFEM) for complex, non-proportional
loading [22]. Subtask 2.4 will receive input from ST2.3 about various
chemical and hardening effects and from ST2.1 on constitutive
response and texture of phases. As output, ST2.4 will provide ST2.5
with information about the evolution of anisotropy parameters as a
function of volume fraction of the various phases in the 3GAHSS steel,
plastic strain, strain rate, and temperature, and ST2.6 with stress-strain
data for individual phases and the magnitude of dissipative plastic
energy when austenite transforms into martensite.
The objective of ST2.5 is to develop an accurate and computationally
efficient phenomenological yield function with evolving anisotropic
parameters to be used by automotive engineers for finite element (FE)
analysis. In addition to the input from ST2.4 described above, the
uniaxial stress-strain data and R-values for different material
orientation will be supplied by ST2.2.
The objective of ST2.6 is to predict the macro scale bulk properties
based on the individual phase properties predicted by ST2.4; this will
be experimentally validated by results from ST2.2. The output of
ST2.6 will enable construction of a state variable constitutive model
in ST2.10 for subsequent component level forming simulations with
commercial software. All phases in the 3GAHSS microstructure will
be accounted for, including the different morphologies of austenite
grains and the chemical constituencies in the different phases.
Subtask 2.7 is focused on the development of microstructure-based
fracture models for 3GAHSS. Forming limits will be computed using
3D representative volume elements of 3GAHSS microstructures.
Applicability of micromechanics based fracture models such as the
Gurson model [22] and the two-step hierarchical approach described
in Hao [24] will be explored and the models will be validated against
the different tests performed in ST2.2.
While the initial focus of the theoretical and experimental tools will
be on the Q&P980 steels, ST2.8 will extend the existing composite
models [25] to identify promising steel microstructure designs that
meet the DOE targets for 3GAHSS for strength and ductility. This
subtask will interact with material suppliers in ST2.9 who will be
given charge of manufacturing experimental heats of the newly
developed 3GAHSS.
The objective of ST2.9 is to allow steel manufacturers to begin work
towards manufacture of experimental 3GAHSS based upon the most
promising alloy chemistries from ST2.8. The output from ST2.9,
which will be the new 3GAHSS alloys, will be fed into ST2.1 and
ST2.2 to repeat the cycle of experimental and computational work
towards developing an ICME toolset for these new materials.
Subtask 2.10 will develop a state variable-based macroscopic
constitutive model for the 3GAHSS based on the validated meso-
scale computational predictions from ST2.5, ST2.6 and ST2.7. For
each material point, the average volume fraction of each phase will
be considered as a state variable and the overall stress vs. strain
behaviors at any point will be approximated with the mean field
homogenization method [26]. The model will be validated with the
results from ST2.2 for the steels developed in ST2.8 and ST2.9.
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Figure 2. ICME toolkit development approach for 3GAHSS material
constitutive models in Task 2; the computational subtasks are shown in solid
rectangles, the experimental subtasks are denoted by dashed rectangles, while
the anticipated information flow between the subtasks (denoted by “ST”)
follows the solid arrows. The two dashed arrows denote information/material
flow from Task 2 to Tasks 3-7.
Task 3 - Forming
The focus of Task 3 is validation at a component level of the state
variable models generated with the ICME approach in Task 2. New
3GAHSS developed in Task 2.9 will be formed into a single
component, with a geometric complexity similar to parts defined in
the vehicle assembly, using a typical cold stamping process. Local
microstructural and mechanical properties of the formed component
will be experimentally assessed. Those include: wall thickness
distribution across the component, local phase volume fractions and,
location-dependent, as-formed macroscopic stress-strain curves, etc.
In parallel, the state variable models developed in ST2.6 will be
implemented into a commercial FE software package LS-DYNA [27]
as a user defined material subroutine. Then, the forming process of
the experimental component will be simulated in LS-DYNA.
Predicted local distribution of phase volume fractions, thinning, and
stress and strain states will be compared with the experimentally
obtained values from the formed parts. In addition, theoretical results
from Task 2 and experimental results from Task 3 will be used to
establish forming limits for the 3GAHSS.
Task 4 -ICME Toolset Assembly
The main objective of Task 4 is to assemble the various computational
models at different length scales, developed and validated in Task 2,
into a single ICME toolset for 3GAHSS. Task 4, therefore, builds
bridges between the models at different length scales and enables
material development at any length scale to be driven by the desired
performance at the component and/or vehicle level. It is a key to
success for the ICME project as it represents the “I” in the ICME.
In addition to the “nut and bolts”-level toolset assembly of the
analyses modules, the actual workflow of various analyses driven by
domain-specific engineers and scientists at different scales is also
critical, and it is illustrated in a simplified process flow in Figure 3.
Simulation 1 in Figure 3 represents flow and failure models from
ST2.4 and ST2.7. Inputs to Simulation 1 (Input 1 in Figure 3) are the
grain size and orientation distributions in the different 3GAHSS
phases as well as the volume fraction of phases. Outputs of
Simulation 1 (Output 1 in Figure 3) are the constitutive properties
and transformation kinetics (if appropriate) of phases. Validation of
models in Simulation 1 is initially performed in Task 2. In addition to
the forward correlation of microstructural features to phase
constitutive properties, the optimization loop Opt 1 in Simulation 1
will also be utilized in Task 4 to create response surfaces of output
parameters through sensitivity analysis (i.e. to determine to what
extent each of the model inputs affects each of the model outputs)
and, within the optimization loop Opt 5, for reverse engineering (i.e.
to identify specific microstructural parameters and features that will
result in a desired part performance). Results of Simulation 1 are,
after some data processing, transferred to Simulation 2 as Input 2 in
Figure 3. Simulation 2 represents macroscopic state variable model
from ST2.10 and produces as output (Output 2 in Figure 3) the
macroscopic flow properties and the distribution of the volume
fraction of retained austenite of the material under different loading
conditions such as simple tension or pure shear, for example.
Validation of the state variable model in Simulation 2 is performed in
Task 2 through the optimization loop Opt 2. In addition to the
forward correlation between the flow properties of each phase and the
volume fraction of the retained austenite (Output 2) to the
macroscopic flow curves under different loading conditions (Task 2),
the optimization loop Opt 2 will also be used in Task 4 for generating
response surfaces for the outputs of the state variable models via
sensitivity analysis to enable reverse engineering (i.e. to identify
parameter space for individual phase properties that will result in a
desired macroscopic constitutive properties such as strength and
ductility under different loading conditions). Simulation 3 represents
the component level forming simulation described in Task 3 which
takes as an input (Input 3 in Figure 3) the forming process parameters
(such as the friction between the die and the blank, for example) and
the state variable model implemented as a user defined material
subroutine in LS-DYNA. Optimization loop Opt 3 enables the
correlation between the predicted and experimentally determined
local microstructural and mechanical properties of the formed
component from Task 3 through adjustment of forming process
parameters. If the desired correlation of post-formed properties
cannot be achieved only through adjustments of forming parameters,
the optimization loop Opt 4 allows for the adjustment of inputs into
Simulation 2 (state variable model).This may be needed as the
individual load cases applied in Opt 2 in the initial validation of the
state variable model may not capture all the complexity of load paths
during the component forming. Opt 4 therefore assures that the state
variable model is validated not only against the coupon level tests
from ST2.2 but also against the component level forming tests from
Task 3. Optimization loop Opt 5 allows the user to vary input
parameters to both the crystal plasticity model and the state variable
model. This will enable determination of which microstructural
characteristics have the most impact on the post-formed mechanical
properties of a component with the ultimate goal to design the future
3GAHSS for forming (and through Task 6 for vehicle) performance.
Optimization A extends this higher level ICME model-based
optimization to the atomistic scale. Conceptually, this modeling
hierarchy is readily included in the ICME framework; however, due
to the high computational cost of atomistic scale simulations, they are
currently treated as a separate module.
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Figure 3. ICME toolset workflow
The analysis process workflow in Figure 3 will be implemented in a
commercially available design optimization software LS-OPT [27]
such that the analyses over multiple length scales, from Input 1 to
Output 3, can be exercised as a single ‘ICME model’. Additionally,
each component/optimization loop can be exercised individually
allowing the researchers to continue improvement of the individual
models without leaving the ICME framework. The ICME toolset
developed in Task 4 and its components will be utilized in Tasks 5
and 6 for vehicle level performance assessment and optimization.
Task 5 - Vehicle Design Optimization
The purpose of Task 5 is to provide an assessment of mass savings
and cost impact due to use of 3GAHSS in a vehicle subassembly. A
2008 model year sedan body structure has been selected as the
baseline vehicle. A body structure is selected for analysis in favor of
the full vehicle, so that the weight efficiency enabled by the advanced
strength and elongation of the new 3GAHSS can be clearly
highlighted. Before any comparisons can be made, a baseline body
structure performance under relevant load cases must be determined.
Since considering all vehicle load cases for analysis is neither
practical nor feasible within the time limits of the project, a subset of
typical load cases is selected. The selected load cases focus on
structural stiffness (global bending and torsion, global modal
performance) and crashworthiness assessment (front, rear, side, and
pole impact, and roof crush). For the structural stiffness load cases,
industry standard loads and performance metrics are used, such as,
for example, torsional stiffness and first structural mode and
frequency. For the impact load cases for which the industry standard
loads and metrics are defined on a full vehicle, new metrics in terms
of intrusion measurements at multiple critical locations throughout
the body structure are defined. Those new metrics are clearly
documented and will be used in all subsequent comparisons between
different designs.
Figure 4. Task 5 steps and integration with Tasks 2-7
High strength and elongation properties of 3GAHSS present multiple
opportunities for lightweighting the body structure design. To take
full advantage of those advanced properties, a holistic approach to
design optimization must be undertaken. Part thickness, section size
and shape, and material strength and formability must all be taken
into account in the truly multi-disciplinary optimization (MDO)
scenario. Figure 4 illustrates the design optimization process flow in
this project and its integration with other tasks. While Tasks 2 and 4
are focused on development and synthesis of the ICME toolset for the
3GAHSS, baseline body structure performance assessment including
the baseline mass will be performed in parallel. In addition, a design
space exploration will be conducted to determine potential
performance improvement by substitution of conventional steel with
the target 3GAHSS grades. Opportunities for the local shape
optimization will be explored to ensure that the structural stiffness is
not compromised by the thickness reduction enabled by the higher
strength and energy absorbing characteristics of the 3GAHSS. Once
the new 3GAHSS materials have been developed and Task 3 has
provided guidelines on part formability assessment for the new
materials, a full scale multi-disciplinary design optimization with the
mass reduction objective will be performed. Baseline performance
metrics and part formability will provide the main bounds for the
design feasibility within the existing packaging space. Optimal design
will be compared with the baseline design in terms of weight,
structural performance, and cost and the strategy for lightweighting
with the 3GAHSS will be documented.
Task 6 - Integration of the ICME Toolset with
Vehicle Performance Simulations
The Task 6 process flow is shown in Figure 5 and is focused on the
application of the ICME toolset in vehicle performance analysis.
Simulation 6 in Figure 5 represents the forming analysis of vehicle
parts redesigned with the new 3GAHSS. The post-formed mechanical
properties of those parts are then transferred into the vehicle level
performance simulations. Forming parameters and part geometry can
be varied within the optimization loop Opt 6 to ensure that the
optimal part design is within the forming limits of the new materials,
as established in Tasks 2 and 3. Full vehicle multi-disciplinary
optimization, described in Task 5, is represented by the optimization
loop Opt 7 in Figure 5 in which the part geometry and thickness will
be varied with the goal to minimize the vehicle mass while keeping
the vehicle performance at the baseline level. Optimization loop Opt
8 links the vehicle level performance metrics with the microstructural
properties of the 3GAHSS across multiple length scale models thus
enabling material application to directly drive material development
in terms of chemical composition and phase characteristics.
Figure 5. Integration of ICME toolset with vehicle level analysis
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Task 7 - Technical Cost Modeling
A technical cost model will be developed in Task 7 to provide a cost
differential comparison between the incumbent materials used in the
baseline and the new 3GAHSS. It will include material costs,
component manufacturing costs and assembly costs based on prices
available in literature and will not be specific to any OEM internal
procedures for cost calculation. The cost model will provide insights
in manufacturing, equipment, tooling, labor, material, and energy
costs and will enable objective comparison of technologies, designs
and manufacturing methods. However, the cost model will not be
able to provide estimates of prototype costs, logistics, engineering
and development costs as those may vary significantly between
different manufacturers.
Summary
This study represents the most comprehensive attempt to date to
define and model steel microstructure at various length scales within
an ICME framework. Understanding the interaction of the various
phases present in the 3GAHSS microstructure and the transformation
mechanism of retained austenite into martensite will be the key to the
development of the integrated material toolset in Task 2. Integration
strategies developed in Tasks 4 and 6 will link vehicle performance
metrics and the microstructural properties of the steel thus enabling
material application requirements to directly drive material
development in terms of chemical composition and the associated
processing routes to achieve the desired phase characteristics and
macro scale properties.
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Acknowledgments
This material is based upon work supported by the Department of
Energy under Cooperative Agreement Number DEEE0005976 with
United States Automotive Materials Partnership LLC (USAMP).
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