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Procedia Manufacturing 50 (2020) 677–683

18th InternationalConference
18th International Conference Metal
Metal Forming
Forming 2020 2020
Project

Assessment of utilization of ab-initio and Calphad calculations for a design

of high-entropy alloy for metal forming
Chrzan Konrada,*, Cichocki Kamilb, Adamczyk Piotrb, Drozdz Pawełb, Kozieł Tomaszb,
Bała Piotrb, Muszka Krzysztofb
a
The ŁUKASIEWICZ Research Network - Cracow Technology Institute, Zakopianska St., 73, 30-418 Krakow, Poland
b AGH University of Science and Technology, Faculty of Metals Engineering and Industrial Computer Science, 30 Mickiewicza Ave, 30-059 Krakow, Poland

* Corresponding author. Tel.: +48 12 261 81 89; fax: +48 12 26 60 870 ; E-mail address: konrad.chrzan@kit.lukasiewicz.gov.pl

Abstract

The goal of the current work was to check the possibility of the use of various modelling methods of multicomponent systems calculations, for a
design of optimum composition of a new high entropy alloy. Three modelling methods were utilized and discussed in the light of production of
an alloy with solid solution of BCC and FCC phases as well as Laves phase what should provide unique properties of this alloy – compared to
already proposed high-entropy alloys. The amount of Laves phase should be however strictly controlled and limited due to their low ductility at
room temperature. Based on the calculations, optimized composition of Fe19Mn38Ni30Nb7Al3Ti3 system was designed and produced using arc
melting. After solution heat treatment the produced specimen was tested using XRD. Based on the comparison of the results, conclusions
regarding the capability of presented modelling methods for a design of high entropy alloys for metal forming are drawn.

© 2020
© 2020The TheAuthors.
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Forming 2020
2020 Project.

Keywords: High Entropy Alloy, Density Functional Theory, CALPHAD, Phase stability for ductility

1. Introduction fragility). Nowadays, thanks to the progress in advancements in

modelling and characterization, it has been proved that high
High Entropy Alloys (HEA) are relatively new types of entropy with stable, relatively simple crystal structure can be
materials, which are currently intensively studied due to their created. In general, alloys which have all elements in the same
potential applications in critical branches of industry (e.g. in or similar content have the highest entropy [5], nevertheless,
nuclear and military industry as well as hydrogen storage nonequilibrium compositions are also of interests to the
materials). According to definition, high entropy alloy can be researchers.
considered one that configuration entropy is higher than 1.5 R Nowadays, with the progress in materials science,
(where R is universal gas constant equal to 12.471 J/(mol*K)) characterization methods and computer modelling tools there
or consist of at least 5 elements, whose content is between 5 and are more possibilities to design and predict stability of such
35 at. %. Large number of components, which make an alloy e complex alloys. Results available in the literature show that the
lead to occurrence of various phenomena like high entropy HEA alloys with that consist of solid solution FCC, BCC or
effect, severe lattice distortion effect, sluggish diffusion effect HCP structure can be produced [6-9]. Nevertheless, it is still
and cocktail effect [1-4]. In many cases these effects result in extremally difficult to create an arbitrary high entropy materials
special properties. Earlier, scientists were claiming that these that consist of one type of structure that is stable in the wide
types of materials have too complicated structures in order to range of temperatures - what is crucial in order to ensure the
assure their stability and successful manufacturing (due to their effective control of their subsequent manufacturing routes via
2351-9789 © 2020 The Authors. Published by Elsevier B.V.
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2351-9789 access
2020 The article
Authors. under by
Published theElsevier
CC BY-NC-ND
B.V. license (http://creativecommons.org/licenses/by-nc-nd/4.0/)
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access article of the
under the CC scientific
BY-NC-ND committee
license of the 18th International Conference Metal Forming 2020
(http://creativecommons.org/licenses/by-nc-nd/4.0/)
10.1016/j.promfg.2020.08.122
Peer-review under responsibility of the scientific committee of the 18th International Conference Metal Forming 2020 Project.
678 Chrzan Konrad et al. / Procedia Manufacturing 50 (2020) 677–683
2 K. Chrzan et al. / Procedia Manufacturing 00 (2019) 000–000

metal forming operations. At the same time, controlled
introduction of other phases e.g. intermetallic Laves phase, can
offer unique and new properties of such alloys (e.g. better
conductivity, absorption of hydrogen, better strength at
elevated temperature and so on). Computer modelling can be
employed to design chemical composition of HEA. There are
several tools, based on various modelling approaches, however,
due to a lack of proper data bases, their accuracy in design
chemical composition to provide required phase structure, is
still poor. Based on the works of other researchers it can be
noted that computer-based design is usually limited to
calculation of parameters such as VEC (Valance Electron
Concertation), atomic size difference (δ), enthalpy of mixing
ΔHmix, entropy of mixing ΔSmix, and Ω parameter. These
calculations however, are often insufficient because they are
not common with empirical results. Therefore, additional
calculations are necessary. Among other methods, CALPHAD
(CALculation of PHAse Diagram) is also popular [10-14]. This
method involves generation of phase diagrams, using
thermodynamic data. But this method has one serious issue-
universal data bases that are commercially available can lead to
wrong results. Currently, some software’s have purpose-made
data bases for designing HEA alloys, but their accessibility is
still limited. To get appropriate results, the knowledge about
different types of databases is necessary.
The best results in designing multicomponent systems gives
computing by ab-initio method. This method can be used to
designing high entropy alloys (stability of phases/
thermodynamic functions) [15-20]. Using appropriate software,
one could get such information as a total energy or enthalpy of
formation of each phases. By analyzing these results it is
possible to estimate the alloy structural composition.
The goal of the current work was to check the possibility of
the use of various modelling methods of multicomponent
systems calculations, for a design of optimum composition of a
new high entropy alloy. Three modelling methods were utilized
and discussed in the light of production of an alloy with solid
solution of BCC and FCC phases as well as Laves phase what
should provide unique properties of this alloy – compared to
already proposed high-entropy alloys. Based on the
calculations, optimized composition of system was designed
and produced using arc melting. After solution heat treatment
the produced specimen was tested using XRD. Based on the
comparison of the results, conclusions regarding the capability
of presented modelling methods for a design of high entropy
alloys for metal forming are drawn.
Nomenclature
the light of a design of a system based on Fe, Mn, Ni, Nb, Al and
Ti.
2.1. Valence Electron Concentration
Valence Electron Concentration (VEC) calculation is one of
the easiest methods to check the structure in multicomponent
alloys. This parameter is described by equation given below:
��� � � ∑ �� ���� (1)
where:
�� -molar ratio of ith element
���� - amount of valence electrons
Dependence between VEC parameter and type of structure
is show in Table 1.
Table 1. Dependence between VEC and type of solid solution systems.
VEC<6.88 6.88<VEC<8 VEC>8
BCC BCC+FCC FCC
For a described alloy, VEC parameter has 7,74 value. By
this criterion, alloy should consist of FCC and BCC solid
solution’s.
Another important parameter is δ - it determines the size of
crystal lattice deformation. For calculation, atomic rays of each
component are used. This parameter can be determined as
follows:
δ � ����� � �∑���� �� �� � � ��
� (2)
�̅
where:
ci – molar ratio of ith element
ri – atomic ray of of ith element
�̅ – average atomic rays of all elements in alloy.
One of the rules says that the difference between
components forming alloy should not be higher than 6,6% to
get a solid solution. Higher value favour tendency to form
another compound’s like intermetallics, what could increase
alloy fragility. For analysed alloy have δ equal to 6.24 what
suggest that alloy will have solid solution structure.
Next criterion for forming a stable solid solution is mixing
enthalpy. Is described by the formula:

DFT Density Functional Theory ΔH��� � ∑�������� 4ΔH��

���
�� �� (3)
CALPHAD CALculation of PHAse Diagrams
SCF Self-Consistent Field Where:
���
ΔH�� -mixing entalpy between components A, B
2. Calculation methodology ci, cj- molar ratios between two components

In the following subchapters the methods available for

designing high entropy alloys are presented and discussed in Calculation should be carried out for all combinations
between two components in alloy.
 Chrzan Konrad et al. / Procedia Manufacturing 50 (2020) 677–683 679
K. Chrzan et al. / Procedia Manufacturing 00 (2019) 000–000 3

To gain solid solution, enthalpy value should be between -

20 kJ/mol-1 a 5 kJ/mol-1. Often mixing enthalpy is compiled
with lattice deformation parameter, because lower value of
mixing enthalpy could be offset by higher parameter δ. For the
tested alloy ΔH��� � ������ kJ/mol-1. It means that alloy
should be composed from solid solutions.
Another parameter to define the type of structure is
parameter Ω. It shows dependence between melting
temperature, enthalpy of mixing and entropy of mixing. It is
described by equation:

�� � ∑�
��� �� ��� �� (4)

�� �����
�� (5)
|����� |

where:

�� – average melting temperature for N-element alloy,

�� � – melting temperature for i element,
�� – molar ratio for i element, Fig. 1. Phase diagram for the proposed alloy.
����� – mixing entropy
To accurately determine the stability of individual phases
Based upon obtained results, it can be expected that solid were prepared diagram with thermodynamic function curves,
solution will be formed in alloys which have the Ω parameter enthalpy, entropy and Gibbs free energy for 293K and 1173K.
higher than 1.1 with δ lower than 6.6%. For a value of average At room temperature, Ni3Nb enthalpy, µ phase, Ni3Ti, Laves
melting temperature being around 1717K, Ω=1,7 what suggests
phase and A1 phase are low. The entropy values of the A2, µ
that solid solution will be formed in the structure of the
analyzed alloy. and Laves phases reach the highest values. The Gibbs energy
Summarizing this part, calculated parameters show high value reaches the minimum for the phases µ, A2, Laves and
probability of formation of a solid solutions in the proposed Ni3Nb. Considering all the above information at room
alloy. temperature, the stable phases should be the A2, Laves phase
and the µ phase. Diagrams of thermodynamic functions
2.2. CALPHAD presented in Fig. 2 and 3 confirm the existence of only FCC
solid solution phase at 1173K due to the lowest Gibbs free
Because thermodynamic parameters (subchapter 2.1) can be
Energy, highest entropy and highest value of enthalpy of
unreliable, the composition of the desired alloy was also
formation. Based on this information, plastic deformation
proposed using the CALPHAD approach. This method allows
range for an optimized composition should rage from 1173K to
obtaining multi-component phase diagrams for designing and
1273K.
improving the chemical composition of alloys. The use of the
CALPHAD method requires calculation software and
thermodynamic databases. In this work we decided to use the
FactSage 6.3 package and SGTE database. A six-component
phase diagram was prepared for the considered alloy (Fig. 1).
A six-component phase diagram was prepared for the
considered alloy (Fig.1). Based on the CALPHAD calculations,
the Fe19Mn38Ni30Nb7Al3Ti3 alloy is proposed (composition
in at%). It can be seen that at room temperature we can expect
multiphase microstructure. Under these conditions, five
intermetallic phases and one solid solution in BCC crystal
structure can be found. According to the phase diagram at
673K, there is a phase change from BCC to FCC. Above
1073K, only solid solution in FCC crystal structure occurs.
FCC range is good for plastic deformation.
680 Chrzan Konrad et al. / Procedia Manufacturing 50 (2020) 677–683
4 K. Chrzan et al. / Procedia Manufacturing 00 (2019) 000–000

a) a)

b)
b)

c) c)

Fig. 2(a-c). Example of calculation of thermodynamic functions in 293K for

Fe19Mn38Ni30Nb7Al3Ti3 system.
Fig. 3(a-c). Example of calculation of thermodynamic functions in 1173K for
Fe19Mn38Ni30Nb7Al3Ti3 system.
 Chrzan Konrad et al. / Procedia Manufacturing 50 (2020) 677–683 681
K. Chrzan et al. / Procedia Manufacturing 00 (2019) 000–000 5

2.3. Density Functional Theory Table 2. DFT phase stability calculation results for proposed HEA alloy.
C14 K points Total energy [Ry] Enthalpy of formation
Density Functional Theory is one of the ab-initio methods mesh [kj/mol*atom]
and very accurate method for ground state calculations [21]. In NbMn2 3x3x2 -2145.937148 -41.48541915
the current work, for further assessment of phase stability, the NbFe2 3x3x2 -918.2054 -26.50449195
Plane Weave (PW) method, which is implemented in Quantum TiMn2 3x3x2 -2140.924299 -51.74908538
Espresso package, was used. All calculations performed within MnNi2 3x3x2 -1524.032238 39.17342573
this work used the Perdew-Burke-Ernzerhof scheme (PBE) and TiFe2 3x3x2 -913.271386 -46.2793770
C15 K points Total energy [Ry] Enthalpy of formation
Generalized Gradient Approximation (GGA) as the exchange– mesh [kj/mol*atom]
correlation functional.
NbMn2 3x3x2 -2145.937148 -41.48541915
The structural optimization and relaxation was performed by NbFe2 3x3x2 -918.2054 -26.50449195
using Broyden-Fletcher-Goldfarb-Shenno (BFGS) TiMn2 3x3x3 -1070.169342 18.9335697
optimization algorithm. After optimization process, MnNi2 3x3x3 -762.0258027 17.4949772
equilibrium lattice parameters for all phases were obtained. The TiFe2 3x3x3 -456.6136256 -18.33617724
Ion’s optimization threshold was set to 10-6 Ry/Bohr, and cell NbNi2 3x3x3 -579.5319612 -10.845342480
optimization threshold for 0,05 kbar. After optimization µ K points Total energy [Ry] Enthalpy of formation
process, total energy calculations were started. mesh [kj/mol*atom]

In this calculations, we first investigated phase stability of Nb6Ni7 3x3x3 -1309.070691 -26.30352315
every phases that we can get from a binary phase diagram. Nb7Ni6 3x3x3 -1341.042231 -13.71576751
Total Energy was calculated in Quantum Espresso package Nb6Fe7 3x3x3 -1098.246528 -9.068594796
using 10e-12 SCF convergence threshold, and suitable for each Nb7Fe6 3x3x3 -1160.347367 -7.489930255
case k points set with Monkhorst-Pack mesh (tab 2.). Enthalpy AlX K points Total energy [Ry] Enthalpy of formation
mesh [kj/mol*atom]
of formation was calculated by the following equation:
Al5Fe4 2x2x2 -624.7243155 -24.66404541
೟೚೟ ሺ௔ ሻି௡ா ೟೚೟ ሺ௔ ሻ
ா ೟೚೟ ሺ஺೘ ஻೙ ሻି௠ாಲ
Al5Fe2 3x2x1 -440.646367 -25.67892248
ಲ ಳ
ο‫ܪ‬௙ ሺ‫ܣ‬௠ ‫ܤ‬௡ ሻ ൌ ሾ ಳ
ሿ (6) AlFe 4x4x4 -59.9818959 -26.55906931
௠ା௡
Al2Fe 2x2x1 -161.521913 -25.24626001
where: Al3Ni 2x2x2 -393.7670245 -43.6267201
Al3Ni2 3x3x2 -184.4442305 -62.29393372
ο‫ܪ‬௙ ሺ‫ܣ‬௠ ‫ܤ‬௡ ሻ – enthalpy of formation the stoichiometric Al3Ni5 2x2x3 -442.2203092 -52.52353967
compound, AlNi3 3x3x3 -261.9413582 -26.4642907
‫ ܧ‬௧௢௧ ሺ‫ܣ‬௠ ‫ܤ‬௡ ሻ െ total energy compound, Mn4Al11 2x3x1 -882,8679922 -28.84526675
TiAl2 4x4x3 -459.0971861 -8,227073914
‫ܧ‬஺௧௢௧ ሺܽ஺ ሻ െtotal energy of pure component A,
MnAl6 2x2x1 -468.2813158 -11.51772405
‫ܧ‬஻௧௢௧ ሺܽ஻ ሻ െ. total energy of pure component B. MnAl12 2x2x2 -258.9724188 -7.275479
Mn5Al8 2x2x2 -2158.473325 14.80813433
Total energies and enthalpies of formation are represented TiAl 4x4x3 -120.8486058 -36.45889958
in tab.2. In this case Laves phases were calculated for two Ti3Al 2x2x3 -708.3735843 -26.82386612
possible crystal structures, namely C14 and C15. C36 structure TiAl3 3x3x4 -129.1849417 -38.68509328
occurs very rarely so it was omitted in the calculations. In the Nb3Al 2x2x2 -715.9440655 -23.63790743
event of µ was calculated too in different stoichiometric NbAl3 3x3x4 -130.4708976 -45.52822933
compounds. Calculated values of enthalpies of formation Nb2Al 1x1x2 -2400.56037 -33.78263918
clearly show that in those binary systems Laves phase in C14 AlNi 2x2x2 -90.13205342 -63.73563789
crystal structure is more stable than in C15, where three of them TiNi 3x3x3 -810.466 -37.8978
have positive and the rest have very high enthalpy of formation TiNi3 3x3x1 -1497.84 -36.1529
values. Ti3Ni4 3x3x3 -1387.43 -29.3879
In order to determine the phase stability, convex hull Ti2Ni 2x2x2 -2553.89 -10.9465
constructions were prepared. The example of convex hull
construction it shown in Fig 4. All stable phases are connected
with each other with line in this diagram.
682 Chrzan Konrad et al. / Procedia Manufacturing 50 (2020) 677–683
6 K. Chrzan et al. / Procedia Manufacturing 00 (2019) 000–000
Fig. 4. Convex Hull construction for Nb – Ni system.
As it can be seen from Fig. 4 every calculated phase has a
negative value of enthalpy of formation but, two of them are
unstable in ground state conditions: Nb7Ni6 and NbNi2 in C15
crystal structure.
Finally, comparison of all stable phases for all binary
systems calculated using DFT and CALPHAD method is
presented in tab. 3.
Table 3. Comparison of stable phases calculated from DFT with CALPHAD
method.
DFT CALPHAD
TiMn2 BCC
NbxNiy Laves phase C14
AlxNiy NbNi3
NiMn3
AlNi
µ used in the current work, do not take into account kinetic
Comparing the results from the DFT and CALPHAD
modelling, it can be summarized that both methods show the
stability of similar phases. The difference is only in the
formation of phases from the Mn-Ni system.
3. Experimental verification
The final stage of this initial work was to produce the
sample material and verify its phase composition. 200 grams of
Fe19Mn38Ni30Nb7Al3Ti3 alloy (at. %) was produced using
Buehler Arc Melter AM200. In order to ensure uniform
composition, the alloy was remelted 4 times. After that, 24
hours heat treatment at 950°C (in a protective atmosphere) was
performed. Finally, the XRD was used to analysed the phases
content. XRD diffraction results are shown in Fig 5.
Fig. 5. Phases identified by XRD diffraction method.
It can be seen from XRD diffraction patterns that the entire
alloy is composed of intermetallic phases without the presence
of a solid solution. It is in the contrary to all presented
calculations.
Both calculation methods show that a high susceptibility to
formation of phases from Ni-Nb system and the Laves phase in
the Ti-Mn system with the C14 structure, is observed in the
studied alloy. Also, it can be noted that produced alloy formed
an aluminium compound but it can be suspected that this was
from the Al-Fe-Ti tertiary system and not from the Al-Ni
system - as indicated by the calculation results. It can be also
noted, that none of the methods predicted the formation of the
phase from the Ni-Ti system, Ti4Ni3. According to the DFT
method calculations, this phase is unstable but as the
calculations are carried out for the ground state, this phase may
become stable as the temperature increases.
Although, according to the VEC and CALPHAD methods,
a solid solution should appear in the produced alloy, it was not
possible to obtain solid solution even after 24 hours annealing.
It can be summarized that the presented calculation methods
processes occurring in the alloy and thus at the current stage
they are not reliable in prediction of stable compositions of
complex alloys.
4. Conclusions
All of simple calculation method used in this work, suggesting
tendency to formation of solid solutions in HEA alloy.
Comparing obtained results by calculating parameters like
VEC, δ, ΔH�� ���
and �, with results from XRD analyses, can be
said that this phase prediction method is not so accurate for all
HEA alloys (although are some examples of alloys where this
method could show correctly type of phases inside HEA alloy
[22]). Important conclusion is noticing of impact mixing
enthalpy on structure of alloy despite the claims about
negligible influence of this parameter on alloy structure.
CALPHAD methods suggesting appearance of stable A2 phase
with a lot amount of intermetallics precipitations. It should be
noted that are some small differences between CALPHAD
method used to phase prediction (phase diagram, lowest Gibbs
free energy, lowest enthalpy and highest entropy). Results from
CALPHAD analyze also suggest occurrence of stable solid
solution. This method is not reliable enough to using in
 Chrzan Konrad et al. / Procedia Manufacturing 50 (2020) 677–683
K. Chrzan et al. / Procedia Manufacturing 00 (2019) 000–000
designing of HEA alloys although giving more informations
than previous method. Impact on results have selection of
database using to calculations.
Using the ab initio method, it was possible to determine the
occurrence of two intermetallic phases. Comparing with the
XRD results, these are the laves phase Ti2Mn and one phase
from the NbxNiy system. The results show that calculations of
the phase stability for the ground state are not sufficient to
predict the composition of the microstructure even at room
temperature. In order to more accurately check the suitability
of the ab-initio method for designing high entropy alloys,
calculations should be made for the entire temperature range,
using phonon dispersion calculations. Which will be the subject
of further work.
Summarizing none of the methods were, however, able to
correctly predict the stability of phases. In the future work,
more simple alloy will be designed and the approach will be
improved by calculation of the constants at temperatures
different from absolute zero.
Acknowledgements
KM acknowledges the support of The Ministry of Science
and Higher Education (AGH – research subsidy No.
16.16.110.663 – Task 3).
Numerical calculations were realized through the grant
supported by PLGrid Infrastructure.
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