We are IntechOpen,

the world’s leading publisher of

Open Access books
Built by scientists, for scientists

6,700
Open access books available
182,000
International authors and editors
195M
Downloads

Our authors are among the

154
Countries delivered to
TOP 1%
most cited scientists
12.2%
Contributors from top 500 universities

Selection of our books indexed in the Book Citation Index

in Web of Science™ Core Collection (BKCI)

Interested in publishing with us?

Contact [email protected]
Numbers displayed above are based on latest data collected.
For more information visit www.intechopen.com
Chapter

Simulation and Calculation for

Predicting Structures and
Properties of High-Entropy Alloys
Yong Zhang and Yuanying Yue

Abstract

High-entropy alloys (HEAs) have attracted the attention of scholars due to their
outstanding properties such as excellent fracture, and irradiation resistance for various
applications. However, the complex composition space hinders the exploration of new
HEAs. The traditional experimental trial-and-error method has a long periodicity and is
difficult to understand the complexity of the structural characteristics of HEAs. With
the rise of the “Materials Genome Initiative”, simulation methods play an important
role in accelerating the development of new materials and speeding up the design
process of new HEAs. In this chapter, some of the multi-scale simulation methods, such
as density functional theory (DFT) calculations and molecular dynamics (MD)
methods, used in designing HEAs and predicting their properties are reviewed. The
advantages and limitations of these methods are discussed, and the role of computa-
tional simulation methods in guiding experiments is illustrated. This study aims to
promote the rapid development of computational simulation methods in HEAs.

Keywords: high-entropy alloys, simulation and calculation, density functional theory

calculations, molecular dynamics, phases, properties

1. Introduction

Metal materials play an essential role in aerospace, transportation, national defense

equipment, and other important areas of the national economy, and the development
of science and technology has put forward higher requirements for new metal mate-
rials. Traditional alloys such as aluminum alloys [1, 2] and magnesium alloys [3] are
mainly based on 1 or 2 elements, and the properties are changed or optimized by
adding small amounts of other elements. The traditional alloy preparation technique
and its performance have become mature and stable after years of research and
development, and new alloys are urgently required to alleviate the bottleneck. In
2004, high-entropy alloys (HEAs) were first proposed [4, 5], breaking away from the
traditional alloy single-element-based design concept. Because of their excellent
properties and wide potential for application, HEAs have gained considerable atten-
tion in recent years and have become a hot field of research in materials science. HEAs
are new multi-principal metallic materials with a predominantly configurational
1
High Entropy Materials - Microstructures and Properties

entropy. In HEAs, there is a wide variety of primary elements, and no element

dominates, so the mixing entropy value is high. According to Boltzmann hypothesis,
the mixing entropy ΔSmix of n-component alloys is
X
∆Smix ¼ R Ci Lnci (1)
i

where R is gas constant, Ci is the ith element molar fraction.

The thermophysical parameter calculation is based on the “Hume-Rothery crite-
rion.” This rule is extended to the field of HEAs, and a variety of related parameters
are proposed for predicted phase formation, which may not be applicable to all HEAs.
Zhang et al. [6] summarized the factors of the atomic-size difference, δ, and the
enthalpy of mixing, ΔHmix, of the multi-component alloys:
vffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffi
!2ffi
u N N
uX X
δ¼t xi 1 xi = xj rj (2)
i¼1 j¼1
X
∆Hmix ¼ 4xi xj ∆Hij (3)
i6¼j

where N is the number of the elements in HEAs, xi or xj is the atomic percentage of

the ith or jth component, rj is the atomic radius of the jth component, and ΔHmix is the
mixing enthalpy for i and j element.
Subsequently, to further understand the connection between ΔHmix and ΔSmix,
Zhang and Yang [7] proposed a new parameter, Ω, defined by:

Ω ¼ T m ∆Smix =∣∆Hmix ∣ (4)

where Tm is the melting temperature of the N-component alloy. Zhang et al. [8]
summarized the published HEAs and suggested a phase-formation rule using the δ
and Ω with Ω ≥ 1.1 and δ ≤ 6.6% as shown in Figure 1. The Ω criterion enables simple

Figure 1.
The relationship between parameters δ and Ω for multi-component alloys [7]. Copyright © 2011 Elsevier.

2
Simulation and Calculation for Predicting Structures and Properties of High-Entropy Alloys
DOI: http://dx.doi.org/10.5772/intechopen.105963

and convenient phase structure prediction by combining the parameters that

affect HEAs: size difference, mixing enthalpy, and mixing entropy. However, the
FCC-type phase-forming δ shows a significant overlap with that of the BCC-type
phase, which means new rules or parameters need to be considered for the phase
formation.
Since FCC and BCC phases overlap, from the perspective of alloy design, Guo et al.
[9] proposed the valence electron concentration (VEC) to determine the formation of
FCC or BCC solid solution in HEAs.
n
X
VEC ¼ ci ðVECÞi (5)
i¼1

where ci and VECi are the atomic percentage and VEC of the ith component.
The analysis of experimental data leads to the following conclusions: BCC structure
of HEA is easier to predict than FCC structure; VEC < 6.8 will form BCC structure
solid solution; if 6.8 < VEC < 7.8, FCC + BCC structure solid solution will be formed;
VEC > 7.8, FCC structure solid solution will be formed. Therefore, it is the potential to
separate FCC and BCC phases by the VEC criterion, but it is not probable to determine
whether there is intermetallic compound formation. The above parameters that
emerged during the development of HEAs are important conclusions for researchers
in their quest to accelerate alloy development. The prediction of thermodynamic
parameters improves the research efficiency and gives strong theoretical headings for
the experiment, thus reducing waste. Due to the huge composition space of HEAs,
these parameter judgments cannot satisfy every possible composition, and therefore,
researchers are eager to have dependable databases and high-performance calcula-
tions in order to increase the efficiency of alloy design.
It has been particularly notable that the Materials Genome Initiative (MGI) was
announced in 2011 to accelerate the pace of materials discovery, design, and implemen-
tation through the integration of experimentation, theory, and computation in a highly
integrated, high-throughput manner [10]. By integrating both computational and
experimental data, as well as high-throughput computations and multi-scale simulations,
this project aims to change the research and design culture of materials and advance
material development methods and approaches [11]. MGI project has contributed to the
development of HEAs. Even though predictive computational modeling of HEAs is
challenging primarily due to the complex multi-component system and disordered solid-
solution structure, HEAs are challenging systems to model. Although computational
modeling of HEAs is becoming increasingly popular as a tool for studying the structure
(including defects, dislocation), thermodynamics, kinetics, and mechanical properties
[12]. In the material simulation, we can simulate the material from various scales, and
qualitatively as well as quantitatively describe the characteristics of the material and
promote our understanding of it from multiple perspectives. For materials with different
scale-space, there are corresponding material calculation methods, including the first-
principles density functional theory (DFT), molecular dynamics (MD), the calculation of
phase diagram (CALPHAD), and high-throughput methods [13–20]. Hence, from the
microscopic to the macroscopic scale, this chapter reviews the limitations and potentials
of different simulation methods by summarizing in a targeted manner the characteristics
and application areas of different simulation methods. It also looks at database-driven
machine learning, as well as the use of multi-scale simulation methods in the future to aid
in the design, development, and performance tuning of new HEAs.

3
High Entropy Materials - Microstructures and Properties

2. DFT calculations

In comparison with other computational techniques, first-principles calculations

are an effective method for predicting the physical and structural properties of mate-
rials. It is calculated only by parameters such as the number of atoms inherent to the
material. The essence is to obtain the various properties of the material by solving the
Schrӧdinger equation. However, the state of motion of an electron corresponds to a
Schrӧdinger equation, which can be solved for simple single-electron systems and is
hard to solve for complex multi-electron systems. Kohn and Sham [21] considered
that the particle density function of a multi-particle system can be achieved by a
simple single-particle wave equation, and the Kohn-Sham equation [22] is self-
consistent. Scientists usually use scientific approximations to simplify the Schrödinger
equation to reach an exact solution. One of the most widely used first-principles
calculations based on DFT [23]. The DFT calculation process converts the multi-
electron problem into a single-electron problem by describing the physical properties
of the electron density of states. DFT calculations usually include only fundamental
physical constants such as speed of light, Planck’s constant, electron, and charge mass
as input parameters [24]. Solving the Schrӧdinger equation is an iterative process,
given an initial electron number density iteration to determine if it converges, to
obtain the total energy. Then calculate fundamental material properties such as lattice
constants, elastic constants, stacking fault energies, vacancy formation energies and
migration barriers, and cohesive energies as a function of composition and crystal
structure [25, 26]. The first-principles approach referred here deals with the DFT.
Although the DFT simplifies the Schrödinger equation, the computation process is still
challenging because HEAs have multiple principal components. Thus, special quasi-
random structure (SQS) modeling, coherent potential approximation (CPA), and
virtual crystal approximation (VCA) calculations are used for the DFT calculation of
HEA [16, 27]. Common software used for DFT calculations is VASP (Vienna Ab Initio
Simulation Package, Vienna, Austria) [28], CASTEP (Cambridge Sequential Total
Energy Package) [29], and SIESTA [30].

2.1 Modeling methods

2.1.1 VCA

The VCA is based on the mean-field theory. Commonly, atomic potentials

representing atoms of two or more elements are averaged. This is an oversimplified
approach to substitutional solid solutions [31]. As there is no need to construct a
supercell, the calculation time can be reduced considerably. In most cases, the VCA
can be applied and are effective when the alloying elements are neighbors on the
periodic table [27, 32] (i.e. TiVNbMo [33]). Nonetheless, it remains to be seen
whether the VCA can be applied to other HEAs. The VCA was used to investigate the
effect of alloying elements on phase stability, elastic and thermodynamic properties of
random Nb-Ti-V-Zr HEAs. Liao et al. [32] found that the lattice constant, elastic
constant, and thermal expansion coefficient of NbTiVZr were in agreement with
other calculations and experiments, confirming that the VCA scheme was suitable for
random Nb-Ti-V-Zr systems. A similar study was conducted by Chen et al. [14] which
focused on the phase structure, elastic constants, and thermodynamic properties of
TixVNbMo refractory high entropy alloy (RHEA) by the VCA in conjunction with
the equation of state (EOS) equilibrium equation of state and the quasi-harmonic
4
Simulation and Calculation for Predicting Structures and Properties of High-Entropy Alloys
DOI: http://dx.doi.org/10.5772/intechopen.105963

Deby-Grüneisen model. Researchers are involved in the exploration of new HEA

systems suitable for use in the VCA. Gao et al. [14] explored the elastic constants and
elastic properties of VMoNbTaWMx (M = Cr, Ti) RHEA by using the first principle
and VCA method. In addition, they found that, when Cr content was raised, the bulk
modulus B, Young’s modulus E, and the shear modulus G increased, while the Pugh
ratio B/G and Poisson’s ratio ν fluctuated to some extent. Among them,
VMoNbTaWCr1.75 had the highest plasticity and VMoNbTaWCr2 had the highest
strength, respectively. It is important to note that VCA is computationally compact,
highly efficient, and easy to model, yet the influence of the environment on the
system is ignored, thereby resulting in a somewhat limited application.

2.1.2 CPA

The CPA rests on the assumption that the alloy may be replaced by an ordered
effective medium, which is self-consistent in its parameters. The single-site
approximation is applied to the impurity problem, which is a description of a
single impurity embedded in an effective medium and no extra information is
given about the individual potential and charge density beyond the sphere or
polyhedron around the impurity. The CPA relies on two main approximations.
One is to presume that the local potentials (PA, PB, PC, PD, PE) around an atom
from the alloy are the same, resulting in the disregard of local environment
effects. Accordingly, a similar approximation can be made by replacing the system
with a monoatomic medium described by the site-independent coherent potential
~ as shown in Figure 2 [27].
P,
CPA has proven to be a very successful and popular technique that has been used
extensively in the calculation of total energy, density of states, conductivity, and
other electronic structure properties of random alloys [20]. The Exact Muffin-Tin
Orbital (EMTO) in conjunction with the CPA method is demonstrated to be effec-
tive for a series of HEA systems including refractory HEAs [34] and HEA systems

Figure 2.
Two-dimensional illustration of the CPA for the equimolar ABCDE HEAs (HEAs). The symbol P represents the
~ for coherent potential, PA, PB, PC, PD, and PE are the potentials of the alloying elements
real alloy potential, P
[27]. © 2017 Tian.

5
High Entropy Materials - Microstructures and Properties

composed of transition metals [35]. Niu et al. [35] calculated ΔHmix, lattice parame-
ter (a0), bulk modulus (B), and shear modulus (G) by the exact EMTO-CPA for over
2700 compositions of the NiFeCrCo alloy as a single-phase solid solution in para-
magnetic state. An application of the CPA method is a mean-field approximation
that is computationally small and, therefore, has an advantageous efficiency. The
application can describe phenomena such as magnetic disorder and lattice vibra-
tions. Rao et al. [36] studied the abnormal magnetic behavior of FeNiCoMnCu HEAs
using DFT implemented in the EMTO-CPA formalism. Cu played a significant role
in stabilizing the ferromagnetic order of Fe, they found. The calculated magnetiza-
tion and Curie temperatures of alloys closely match the experimental results. Fur-
thermore, comparing SQS with CPA, where there were no convergence problems,
the results were very similar. It is important to emphasize that the difficulties
associated with treating different magnetic states in the supercell approach further
emphasize the advantages of the EMTO-CPA method for the present study. Through
the Korringa-Kohn-Rostoker (KKR-CPA) method, Cieslak et al. [37] calculated total
energy electronic accounting for chemical disorder effects of high entropy
CrxAlFeCoNi alloys (x = 0, 0.5, 1.0, 1.5). Singh et al. [38] examined the total energy
of Ti0.25CrFeNiAlx and found increasing Al stabilized the BCC phase and the FCC
phase became stable above %65-Al. However, there are also certain disadvantages
associated with the CPA method. The first problem is that the effective atom is
fiction, and the resulting uniformity of the environment is not correct. Second, since
all surrounding lattice sites are identically occupied, each atom is in a position of
high symmetry, i.e. there is no force that would normally cause it to move from its
own lattice site, thus, there is no lattice distortion [39].

2.1.3 SQS

SQS is a special periodic structure that is constructed using a small number of

atoms per unit cell. The correlation functions within the first few nearest-neighbor
shells are designed to approach the periodic functions of a random alloy to ensure that
periodicity errors occur only among more distant neighbors. An SQS can be consid-
ered to be the best unit cell possible representing random alloys since interactions
between distant neighbors generally contribute less to the system energy than inter-
actions between near neighbors [40]. There are two approaches to generate SQSs. One
is to generate exhaustively all possible combinations of supercells for a given cell size,
and then select the one that best mimics the correlation functions of the random alloy.
The second method involves performing Monte Carlo simulations to locate the opti-
mal SQS. The two methods have been, respectively, realized in the gensqs and mcsqs
codes within the Alloy Theoretic Automated Toolkit (ATAT) developed by Axel van
de Walle and coworkers [41, 42]. While the gensqs code can only be used to generate
smaller SQS, the mcsqs code [43] is more powerful and can be used to produce large
SQS containing hundreds of atoms per unit cell. The SQS method combined with
VASP software can be used to calculate properties such as lattice constants, layer
misalignment energy, phase stability, elastic constants, magnetic properties, and elec-
tronic density of states of HEAs. According to Zhang et al. [44], stacking fault ener-
gies (SFEs) were computed in FCC and HCP HEAs utilizing the first-principles
method combined with the SQS technique, revealing the mechanism for the formation
of stacking faults and nanodiamonds. According to their findings, the negative SFEs
are related to the energetic preference for HCP stacking and the metastability of FCC
structures at low temperatures. During the past decade, a series of ferromagnetic
6
Simulation and Calculation for Predicting Structures and Properties of High-Entropy Alloys
DOI: http://dx.doi.org/10.5772/intechopen.105963

HEAs systems such as Fe-Co-Ni-Al-Si, Fe-Co-Ni-Mn-Al, Fe-Co-Ni-Mn-Ga, Fe-Co-Ni-

Cr-Si, Fe-Co-Ni-Mn-Si, and Fe-Co-Ni-Cu-Si. have been reported [45–47]. As well,
non-ferromagnetic elements can significantly influence the magnetic properties of
HEAs [36]. The importance of understanding the influences of non-ferromagnetic
elements on the magnetic behavior of HEAs cannot be overstated. This can be
achieved by using a first-principle method in conjunction with the SQS technique. Zuo
et al. [19] used the SQS approach to create the structures of CoFeMnNi, CoFeMnNiCr,

Figure 3.
(a) Spin-polarized total DOS; (b) Co d partial DOS; (c) Fe d partial DOS; (d) Mn d partial DOS; (e) Ni d
partial DOS; and (f) Al s, p and Cr d partial DOS for the FCC CoFeMnNi, FCC CoFeMnNiCr, and BCC
CoFeMnNiAl from DFT calculations at zero temperature; and (g) Mn d-orbital decomposed partial DOS. The
vertical dotted lines indicate the Fermi level [48]. © 2017 Acta Materialia Inc.

7
High Entropy Materials - Microstructures and Properties

and CoFeMnNiAl, with the DFT calculations conducted at 0 K through the VASP. The
DFT calculations on the electronic and magnetic structures reveal that the anti-
ferromagnetism of Mn atoms in CoFeMnNi is suppressed especially in the
CoFeMnNiAl HEAs, because Al changes the Fermi level and itinerant electron-spin
coupling that leads to ferromagnetism as illustrated in Figure 3. Furthermore, Wei
et al. [19] investigated the mechanism of the magnetic behavior of FeCoNiSi0.2M0.2
(M = Cr, Mn) HEAs using first-principles calculations combined with the SQS
method. It was found that doping the Mn resulted in a reduction in the number of
spin-down electrons, which ultimately led to the transition of the Mn from an anti-
ferromagnetic to ferrimagnetic state. SQS method may also be used for investigating
short-range order effects in the chemical environment.
The SQS method can obtain a more realistic disordered distribution of HEAs and to
consider the influence of the local atomic environment within the alloy matrix on the
physical and chemical properties of the alloy. However, the complexity of the constit-
uent elements of HEAs leads to the construction of SQS supercells considering more
correlation functions among the principal elements, which has some influence on the
efficiency and accuracy of the calculation. Therefore, how to reduce the difficulty of
supercell construction is also a pressing issue for researchers to address.

3. MD calculations

Molecular dynamics (MD) methods rely heavily on Newtonian mechanics to cal-

culate the properties and structure of molecules at the molecular level by simulating
molecular motion. It is derived from samples that originate from a whole system made
up of different states of the molecular system. The configuration of the system is then
derived using calculation. Since computer computing power has increased rapidly, the
research system of the MD method has also progressed to a larger spatial and temporal
scale. A gap exists between the mechanical property values derived from simulation
and the actual macroscopic mechanical properties of materials. However, this does not
hinder the systematic study of the microstructural evolution of materials using MD
methods. The main software groups currently used for molecular dynamics simula-
tions are Lammps [49], Gromacs, Amber, Material studio, etc. Constructing models is
the basis of molecular dynamics studies, and models are generally constructed by the
random occupation of lattice sites by constituent atoms. Potential functions describe
interatomic interactions, and the accuracy of the MD simulation results is dependent
on the potential function describing the interatomic interactions. The main potential
functions commonly used are Lennard-Jones (L-J) potential, Embedded atom method
(EAM) potential, and Average-atom potential [50–52]. Currently, the most extensive
description of interatomic interactions in HEAs is the EAM potential, which compen-
sates for the shortcomings of the pair potential by forming a many-body potential
function. Nevertheless, the EAM potential does not consider the covalent bond direc-
tionality. Based on this, the researchers also proposed the modified embedded-atom
method (MEAM) potential and the EAM-Morse potential [53, 54], etc.
Qi et al. [55] used the MD method with MEAM potential to simulate the micro-
structure evolution and mechanical properties of CoCrFeMnNi HEAs under nano
scratching. Several new behaviors were found in HEAs, such as twin boundary migra-
tion and dislocation locks. In HEAs, MD methods have been applied to mechanical
properties, irradiation damage, thermal stability, and film growth by studying the
microstructure evolution of the alloy and its mechanism. Jiang et al. [56] used MD
8
Simulation and Calculation for Predicting Structures and Properties of High-Entropy Alloys
DOI: http://dx.doi.org/10.5772/intechopen.105963

Figure 4.
Nanoindentation models of (a) the single crystal HEA, and (b) Cu [57].

simulations combined with EAM potential to study microstructural evolution and

mechanical properties of AlxCoCrFeNi HEAs under uniaxial tension. Higher aluminum
content was found to deteriorate Young’s modulus, yield stress, and yield strain of
AlxCoCrFeNi HEAs. However, the dislocation density declined with increasing temper-
ature. The high Al concentration suppressed the decrease of tensile properties with
increasing temperature. Nanoindentation experiments utilize an indenter of a specific
shape to apply a load to the surface of a material in a vertical direction and through
computer control of the variation in load, determine the depth of the indentation in
real-time. To gain a better understanding of the surface properties of HEAs, it is
imperative to learn more about the deformation mechanism of indentation; however,
due to the limitations of instruments and means of observation, experiments generally
yield loaddisplacement curves, elastic moduli, hardness, and other macroscopic prop-
erties, and the microstructure and deformation mechanism cannot be examined at the
nanoscale. MD simulation has proved to be a useful tool for analyzing and predicting
the evolution of tissue and mechanical properties of HEAs under indentation. There-
fore, more MD research on nanoindentation has been conducted. Based on MD simula-
tions, LUO et al. [57] constructed the nanoindentation models of single-crystal
FeCoCrNiCu HEA and Cu as shown in Figure 4. MD models included (i) FeCoCrNiCu
HEA workpiece + virtual indenter and (ii) Cu workpiece + virtual indenter. Compared
to Cu, the FeCoCrNiCu HEA exhibited a high dislocation density and high loading force
during indentation. These findings indicated that the HEA had high strength.
HEA coatings have attracted more and more attention from researchers, especially
HEA hard coatings, which can be used for cutting tools used in harsh environments,
etc., to significantly improve their service life. This suggests that the exploration of HEA
high wear-resistant coatings has a high prospect of application. The growth mode of
thin films influences their structure and properties, so molecular dynamics simulations
of thin film growth can be used to study the mechanism of film growth. Xie et al. [17]
studied AlCoCrCuFeNi HEA coatings. Figure 5 showed the deposition of HEA coatings
on Si(100) substrate. The atoms in Al2Co9Cr32Cu39Fe12Ni6 and Al3Co26Cr15Cu18Fe20Ni18
were arranged in a crystalline structure, while Al39Co10Cr14Cu18Fe13Ni6 formed an
9
High Entropy Materials - Microstructures and Properties

Figure 5.
HEA films deposited on Si(100) substrate [17]. Copyright © 2015 Elsevier.

amorphous structure over the entire thickness. The simulation results show that the
differences in the number of elements and atomic sizes have a significant effect on the
atomic configuration, and a tendency to develop from solid solution to bulk amorphous
is predicted by calculating the parameters of the HEAs.

4. CALPHAD methods

In terms of phase diagrams, they are a geometric representation of a system in

equilibrium and thus serve as the basis for the study of solidification, phase transfor-
mation, crystal growth, and solid-phase transformation. Traditional phase diagrams
such as binary or ternary phase diagrams can rely on experimental determination but
for multivariate systems, the experimental approach is not desirable. To overcome the
obstacles, CALPHAD methods based on thermodynamic theory and thermodynamic
databases are created. CALPHAD methods estimate the Gibbs free energy of each
phase, such as solid solution (SS) phase, intermetallic compound (IM), etc., by calcu-
lating the mixing enthalpy and the conformational entropy. It is now possible to
develop new materials on a more reliable basis. Figure 6 shows the steps of the HEAs
design using CALPHAD methods [15]. HEAs can be developed from these thermody-
namic models directly or HEA databases can be created from the models specifically
for HEAs. Once the parameters have been optimized, the relevant thermodynamic
information can then be derived, such as the composition of each phase, phase ratio,
activity, and mixing enthalpy. Several companies offer databases and associated soft-
ware tools, notably PANDAT, FactSage, and Thermo-Calc [58], each of which has
developed databases geared toward the study of HEAs. The main thermodynamic
databases that have been developed for HEAs are PanHEA [59, 60] and TCHEA
[13, 58] etc.
Because of their high hardness and excellent wear resistance, light-weight HEAs
are suitable as protective coatings for machine components and tools [61]. Sanchez
10
Simulation and Calculation for Predicting Structures and Properties of High-Entropy Alloys
DOI: http://dx.doi.org/10.5772/intechopen.105963

Figure 6.
The steps of HEAs compositional design using CALPHAD [15]. © 2020 Li, Xie, Wang, Liaw, and Zhang.

et al. [62] designed low-density and inexpensive Al40Cu15Cr15Fe15Si15,

Al65Cu5Cr5Si15Mn5Ti5, and Al60Cu10Fe10Cr5Mn5Ni5Mg5 alloys by the CALPHAD
method in conjunction with thermodynamic database TCAL5. CALPHAD thermo-
dynamic modeling was successful in predicting the constituent phases, which were
in close agreement with experimental results. But there remains a gap between
Thermo-Calc calculations and the experimental results. Overall, this database has
been proven to be an appropriate technique for designing Al-based HEAs. The
growth of microelectronics has highlighted the importance of silicide materials -
high entropy silicides (HES) [63, 64] that are especially promising due to their
potential for use in microelectronics. ThermoCalc Software equipped with the
TCHEA3 HEA thermodynamic database was used for complex HES compositions
with targeted phase stability by Vyatskikh et al. [65]. Two single-phase HES mate-
rials were identified, the ternary (CrMoTa)Si2 and quinary (CrMoTaVNb)Si2. Both
materials were identified using the CALPHAD method. It could be decided that
both the ternary and quinary alloys were predicted to exhibit a single phase with a
C40 hexagonal crystal structure.
Therefore, we conclude that the CALPHAD methodology is capable of formulating
compositionally complex, HEA systems, and overcoming obstacles associated with
certain experiments (such as high-temperature and high-pressure environments). To
realize the rapid scientific design of materials, it is possible to use the component that
is easy to calibrate by experiment to predict the component that is difficult to cali-
brate. Still, the non-equilibrium solidification structures observed in experiments and
the CALPHAD calculations based on equilibrium have some differences.

5. Machine learning

Considering the complex elemental composition of HEAs, the use of an empirical

“trial and error” material design paradigm may result in significant time and cost
overruns, and thus a new material development paradigm is urgently required to
guide the design of HEAs. Computing power and the development of computing
platforms have led to an increase in computational materials science that has pro-
moted the development of materials research and development from a trial-and-error
11
High Entropy Materials - Microstructures and Properties

mode to a computation-driven process. As of late, the importance of MGI has resulted

in the development of big data on materials and the full application of artificial
intelligence to the development of HEAs. Among them, machine learning models such
as support vector machine (SVM), principal component analysis (PCA), and cluster
analysis play an important role in the construction and screening of HEA features and
the prediction and classification of phase structures, and the prediction of HEA prop-
erties can be performed with the help of artificial neural networks, linear regression,
and logistic regression. At the same time, active learning strategies based on Bayesian
optimization and genetic algorithms are applied to the inverse optimization design of
HEAs, which makes them have better comprehensive performance. Zhang et al. [66]
used atomic radius, melting temperature, mixing entropy, and empirical parameters
of HEA phase formation as features, and established a high-precision HEA phase
classification model using a combination of genetic algorithm screening material
features and machine learning models. Based on 322 data samples of cast HEAs, Li and
Guo [67] built a support vector machine classification model by screening five mate-
rial factors: VEC, δ, melting temperature (Tm), ΔSmix, and ΔHmix as features by
sequential selection method, and the model achieved more than 90% accuracy in
classifying HEAs as BCC single-phase, FCC single-phase and non-forming single-
phase solid solution. Huang et al. [68] developed K-nearest neighbor (KNN), SVM,
and artificial neural network (ANN) classification models based on 401 HEA data
samples featuring VEC, electronegativity difference Δχ, δ, ΔSmix, and ΔHmix. And
then the prediction of whether the HEA formed SS, IM, and mixed SS and IM
(SS + IM). The prediction accuracies of the three models obtained from cross-
validation for the three classifications were 68.6%, 64.3%, and 74.3%, respectively.
The reason for the low classification accuracy was found to be the unclear interphase
boundary between SS and SS + IM by the self-organizing mapping (SOM) neural
network. Then, the binary classification models of SS and IM, SS + IM and IM, SS and
SS + IM were developed using multi-layer feed-forward neural network (MLFFNN)
with classification accuracies of 86.7%, 94.3%, and 78.9%, respectively. Zhao et al.
[69] applied machine learning to combine elemental characteristics with long-term
ordering and established 87% of prediction accuracy. A deep neural network classifi-
cation model for HEAs was developed by Lee et al. [70]. To compensate for the lack of
experimental data, additional HEA data were generated using a conditional generative
adversarial network (GAN), which improved the classification accuracy from 84.75%
to 93.17%, exceeding the prediction accuracy of previous literature. Machine learning
is generally based on big data, and data mining and cleaning are difficult. The quality
of data will also directly determine the accuracy of prediction. Therefore, is it possible
to make accurate predictions based on high-quality and relatively small data sets? A
bilinear log model based on 21 HEA compositions was proposed by Steingrimsson
et al. [71], and the break temperature, Tbreak, was introduced to predict the ultimate
strength of temperature-dependent body-centered-cubic HEAs. They derived the
ultimate strength as a function of composition and temperature by using Figure 7 at
high temperatures and defined the key Tbreak for optimizing the high temperature
properties of the alloys.
HEAs experimental data has increased dramatically over the past two decades,
and ML provides a means to utilize this information. In particular, ML in HEAs is
currently focused on the prediction of phases, and there are 13 commonly used
criteria as shown in Table 1 [72]. In the future, a focus of machine learning will be
to identify new unified criteria for phase formation in HEAs. Combined with
simulation methods and machine learning already can accelerate the compositions
12
Simulation and Calculation for Predicting Structures and Properties of High-Entropy Alloys
DOI: http://dx.doi.org/10.5772/intechopen.105963

Figure 7.
Identification of compositions with the ability to retain strengths at high temperatures [71].

Parameters Formula

Mean atom radius a ¼ ni¼1 ci ri

P

Atomic size difference

qffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffi
ffi
Pn  ri 2
δ¼ i¼1 ci 1 a

Average of the melting points of constituent elements T m ¼ ni¼1 ci T mi

P

Standard deviation of melting temperature

rffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffi
2
Pn  Ti
σT ¼ i¼1 ci 1 Tm

P
Average mixing enthalpy ∆Hmix ¼ 4 i6¼j ci cj Hij

Standard deviation of mixing enthalpy

qP
ffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffi
 ffi
σ ∆H ¼ i6¼j ci cj Hij ∆Hmix

13
High Entropy Materials - Microstructures and Properties

Parameters Formula

Ideal mixing entropy Sid ¼ kB ni¼1 ci ln ci

P

Electronegativity χ ¼ ni¼1 ci χ i
P

Standard deviation of electronegativity

qffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffi
ffi
χ Þ2
Pn
∆χ ¼ i¼1 ci ðχ i

Average VEC VEC ¼ ni¼1 ci VECi

P

Standard deviation of VEC

qffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffi
VECÞ2
Pn
σ VEC ¼ i¼1 ci ðVECi

K ¼ ni¼1 ci K i
P
Mean bulk modulus

Standard deviation of bulk modulus

qffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffi
ffi
K Þ2
Pn
σK ¼ i¼1 ci ðK i

Table 1.
The 13 design parameters and the corresponding formula [72].

and procedures of HEAs compositions and procedures. ML will play an important

role in addressing challenges that are too difficult for relationships among
phases/structures, the processing structure-property, the microstructure, and the
performance of materials.

6. Conclusions

As computers have developed rapidly, materials have faced new challenges and
opportunities. Developing new alloys is no longer a time-consuming and laborious
trial-and-error process, but rather a method for efficiently exploring alloys using
computations. Contrary to conventional alloys, HEAs are positioned in the center of
the phase diagram. Many primary elements indicate a large composition space, which
presents both impediments and challenges for the development. A number of HEAs
are studied including RHEAs, light-weight HEAs, and others, all of which have great
industrial applications. Based on the proposed simulations and calculations,
researchers can target the exploration of alloy compositions based on properties in
order to develop new HEAs. The focus of this chapter is on reviewing the simulation
tools at different scales and summarizing cutting-edge research. The use of alloy
design calculations based on DFT or MD calculations of alloy properties and multi-
component phase diagrams calculated by CALPHAD is an effective method for saving
time and reducing costs. However, the multi-element (more than 5) and microstruc-
ture (solid solution) of HEAs make the calculation process more complex and time-
consuming than that of conventional alloys. In addition, there is a gap between the
phase composition of HEAs determined by the experimental method and that
predicted by the CALPHAD method. Therefore, combining more than two computa-
tional methods is a focus for future simulations. An example is the combination of
DFT and CALPHAD methods. CALPHAD is often limited in scope due to the lack of
reliable data. DFT method can calculate various thermodynamic properties, such as
formation energy, heat of formation, etc. to supplement the data to provide support
for phase diagrams. Last, it is also vital that a robust and comprehensive database be
established for HEAs through the MGI project.
14
Simulation and Calculation for Predicting Structures and Properties of High-Entropy Alloys
DOI: http://dx.doi.org/10.5772/intechopen.105963

Acknowledgements

Yong Zhang acknowledges support from (1) Guangdong Basic and Applied Basic
Research Foundation (2019B1515120020); and (2) Creative Research Groups of China
(No.51921001).

Conflict of interest

The authors declare no conflict of interest.

Author details

Yong Zhang* and Yuanying Yue

State Key Laboratory of Advanced Metals and Materials, University of Science and
Technology Beijing (USTB), Beijing, China

*Address all correspondence to: [email protected]

© 2022 The Author(s). Licensee IntechOpen. This chapter is distributed under the terms of
the Creative Commons Attribution License (http://creativecommons.org/licenses/by/3.0),
which permits unrestricted use, distribution, and reproduction in any medium, provided
the original work is properly cited.
15
High Entropy Materials - Microstructures and Properties

References

[1] Viana F, Pinto AMP, Santos HMC, [8] Gao MC, Yeh J-W, Liaw PK, et al.,
et al. Retrogression and re-ageing of 7075 editors. High-Entropy Alloys. Cham:
aluminium alloy: Microstructural Springer International Publishing; 2016.
characterization. Journal of Materials DOI: 10.1007/978-3-319-27013-5
Processing Technology. 1999;92–93:
54-59. DOI: 10.1016/S0924-0136(99) [9] Guo S, Ng C, Lu J, et al. Effect of
00219-8 valence electron concentration on
stability of FCC or BCC phase in high
[2] Joel J, Anthony XM. Aluminium alloy entropy alloys. Journal of Applied
composites and its machinability studies; Physics. 2011;109:103505. DOI: 10.1063/
A review. Materials Today: Proceedings. 1.3587228
2018;5:13556-13562. DOI: 10.1016/j.mat
pr.2018.02.351 [10] de Pablo JJ, Jones B, Kovacs CL, et al.
The materials genome initiative, the
[3] Luo AA. Recent magnesium alloy interplay of experiment, theory and
development for elevated temperature computation. Current Opinion in Solid
applications. International Materials State and Materials Science. 2014;18:
Reviews. 2004;49:13-30. DOI: 10.1179/ 99-117. DOI: 10.1016/j.cossms.2014.
095066004225010497 02.003

[4] Cantor B, Chang ITH, Knight P, et al. [11] Green ML, Choi CL, Hattrick-
Microstructural development in Simpers JR, et al. Fulfilling the promise
equiatomic multicomponent alloys. of the materials genome initiative with
Materials Science and Engineering A. high-throughput experimental
2004;375–377:213-218. DOI: 10.1016/j. methodologies. Applied Physics
msea.2003.10.257 Reviews. 2017;4:011105. DOI: 10.1063/
1.4977487
[5] Yeh J-W, Chen S-K, Lin S-J, et al.
Nanostructured high-entropy alloys with [12] Mishin Y, Asta M, Li J. Atomistic
multiple principal elements: Novel alloy modeling of interfaces and their impact
design concepts and outcomes. on microstructure and properties. Acta
Advanced Engineering Materials. 2004; Materialia. 2010;58:1117-1151. DOI:
6:299-303. DOI: 10.1002/adem.20030 10.1016/j.actamat.2009.10.049
0567
[13] Chen H-L, Mao H, Chen Q. Database
[6] Zhang Y, Zhou YJ, Lin JP, et al. development and Calphad calculations
Solid-solution phase formation rules for high entropy alloys: Challenges,
for multi-component alloys. strategies, and tips. Materials Chemistry
Advanced Engineering Materials. 2008; and Physics. 2018;210:279-290. DOI:
10:534-538. DOI: 10.1002/adem.2007 10.1016/j.matchemphys.2017.07.082
00240
[14] Chen L, Hao X, Wang Y, et al. First-
[7] Yang X, Zhang Y. Prediction of high- principles calculation of the effect of Ti
entropy stabilized solid-solution in content on the structure and properties
multi-component alloys. Materials of TiVNbMo refractory high-entropy
Chemistry and Physics. 2012;132: alloy. Materials Research Express. 2020;
233-238. DOI: 10.1016/j.matchemphys. 7:106516. DOI: 10.1088/2053-1591/
2011.11.021 abbf11
16
Simulation and Calculation for Predicting Structures and Properties of High-Entropy Alloys
DOI: http://dx.doi.org/10.5772/intechopen.105963

[15] Li R, Xie L, Wang WY, et al. High- 2015;115:083001. DOI: 10.1103/PhysRev

throughput calculations for high-entropy Lett.115.083001
alloys: A brief review. Frontiers in
Materials. 2020;7:290. DOI: 10.3389/ [23] Snyder JC, Rupp M, Hansen K, et al.
fmats.2020.00290 Finding density functionals with
machine learning. Physical Review
[16] Ge H, Tian F. A review of ab Letters. 2012;108:253002. DOI: 10.1103/
initio calculation on lattice distortion in PhysRevLett.108.253002
high-entropy alloys. JOM. 2019;71:
4225-4237. DOI: 10.1007/s11837-019-
[24] Curtarolo S, Hart GLW,
03777-1
Nardelli MB, et al. The high-throughput
highway to computational materials
[17] Xie L, Brault P, Thomann A-L, et al.
design. Nature Materials. 2013;12:
Molecular dynamics simulation of Al–
191-201. DOI: 10.1038/nmat3568
Co–Cr–Cu–Fe–Ni high entropy alloy thin
film growth. Intermetallics. 2016;68:
78-86. DOI: 10.1016/j. [25] George EP, Curtin WA, Tasan CC.
intermet.2015.09.008 High entropy alloys: A focused review of
mechanical properties and deformation
[18] Yao Y, Dong Q , Brozena A, et al. mechanisms. Acta Materialia. 2020;188:
High-entropy nanoparticles: Synthesis- 435-474. DOI: 10.1016/j.actamat.2019.
structure-property relationships and 12.015
data-driven discovery. Science. 2022;
376:eabn3103. DOI: 10.1126/science. [26] Kresse G, Furthmüller J. Efficient
abn3103 iterative schemes for ab initio total-
energy calculations using a plane-wave
[19] Wei P, Fan Y, Zhang W, et al. basis set. Physical Review B: Condensed
Understanding magnetic behaviors of Matter. 1996;54:11169-11186. DOI:
FeCoNiSi0.2M0.2 (M=Cr, Mn) high 10.1103/physrevb.54.11169
entropy alloys via first-principle
calculation. Journal of Magnetism and [27] Tian F. A review of solid-solution
Magnetic Materials. 2021;519:167432. models of high-entropy alloys based on
DOI: 10.1016/j.jmmm.2020.167432 ab initio calculations. Frontiers in
Materials. 2017;4:36. DOI: 10.3389/
[20] Raghuraman V, Wang Y, Widom M. fmats.2017.00036
An investigation of high entropy alloy
conductivity using first-principles [28] Kresse G, Hafner J. Ab initio
calculations. Applied Physics Letters. molecular dynamics for liquid metals.
2021;119:121903. DOI: 10.1063/ Physical Review B. 1993;47:558-561.
5.0065239 DOI: 10.1103/PhysRevB.47.558

[21] Hohenberg P, Kohn W. [29] Clark SJ, Segall MD, Pickard CJ, et al.
Inhomogeneous electron gas. Physics First principles methods using CASTEP.
Review. 1964;136:B864-B871. Zeitschrift für Kristallographie—
DOI: 10.1103/PhysRev.136.B864 Crystalline Materials. 2005;220:567-570.
DOI: 10.1524/zkri.220.5.567.65075
[22] Ryabinkin IG, Kohut SV,
Staroverov VN. Reduction of electronic [30] Soler JM, Artacho E, Gale JD, et al.
wave functions to Kohn-sham effective The SIESTA method for abinitio order-N
potentials. Physical Review Letters. materials simulation. Journal of Physics:
17
High Entropy Materials - Microstructures and Properties

Condensed Matter. 2002;14:2745-2779. alloys—Experimental and theoretical

DOI: 10.1088/0953-8984/14/11/302 study. Journal of Alloys and Compounds.
2019;801:511-519. DOI: 10.1016/j.jall
[31] Wang S, Xiong J, Li D, et al. com.2019.06.121
Comparison of two calculation models for
high entropy alloys: Virtual crystal [38] Singh P. First-principles prediction
approximation and special quasi-random of incipient order in arbitrary high-
structure. Materials Letters. 2021;282: entropy alloys: Exemplified in
128754. DOI: 10.1016/j.matlet.2020.128754 Ti0.25CrFeNiAlx. Acta Materialia. 2020;
189:248-254. DOI: 10.1016/j.actamat.
[32] Liao M, Liu Y, Min L, et al. Alloying 2020.02.063
effect on phase stability, elastic and
thermodynamic properties of Nb-Ti-V- [39] Widom M. Modeling the structure
Zr high entropy alloy. Intermetallics. and thermodynamics of high-entropy
2018;101:152-164. DOI: 10.1016/ alloys. Journal of Materials Research.
j.intermet.2018.08.003 2018;33:2881-2898. DOI: 10.1557/
jmr.2018.222
[33] Tian F, Wang D, Shen J, et al. An ab
initio investgation of ideal tensile and [40] Gao MC, Niu C, Jiang C, et al.
shear strength of TiVNbMo high- Applications of special quasi-random
entropy alloy. Materials Letters. 2016; structures to high-entropy alloys. In:
166:271-275. DOI: 10.1016/j. Gao MC, Yeh J-W, Liaw PK, et al.,
matlet.2015.12.064 editors. High-Entropy Alloys:
Fundamentals and Applications. Cham:
[34] Ge H. Elastic and thermal properties Springer International Publishing; 2016.
of refractory high-entropy alloys from pp. 333-368. DOI: 10.1007/978-3-
first-principles calculations. 319-27013-5_10
Computational Materials Science. 2017;
128:185-190. DOI: 10.1016/j.commatsci. [41] van de Walle A, Asta M, Ceder G.
2016.11.035 The alloy theoretic automated toolkit: A
user guide. Calphad. 2002;26:539-553.
[35] Niu C, Zaddach AJ, Koch CC, et al. DOI: 10.1016/S0364-5916(02)80006-2
First principles exploration of near-
equiatomic NiFeCrCo high entropy [42] van de Walle A. Multicomponent
alloys. Journal of Alloys and Compounds. multisublattice alloys,
2016;672:510-520. DOI: 10.1016/j.jall nonconfigurational entropy and other
com.2016.02.108 additions to the alloy theoretic
automated toolkit. Calphad. 2009;33:
[36] Rao Z, Dutta B, Körmann F, et al. 266-278. DOI: 10.1016/j.
Unveiling the mechanism of abnormal calphad.2008.12.005
magnetic behavior of FeNiCoMnCu high-
entropy alloys through a joint [43] van de Walle A, Tiwary P, de
experimental-theoretical study. Physical Jong M, et al. Efficient stochastic
Review Materials. 2020;4:014402. generation of special quasirandom
DOI: 10.1103/PhysRevMaterials.4. structures. Calphad. 2013;42:13-18.
014402 DOI: 10.1016/j.calphad.2013.06.006

[37] Cieslak J, Tobola J, Przewoznik J, [44] Zhang YH, Zhuang Y, Hu A, et al.

et al. Multi-phase nature of sintered vs. The origin of negative stacking fault
arc-melted CrxAlFeCoNi high entropy energies and nano-twin formation in
18
Simulation and Calculation for Predicting Structures and Properties of High-Entropy Alloys
DOI: http://dx.doi.org/10.5772/intechopen.105963

face-centered cubic high entropy alloys. using EAM potential for Cu–Cu
Scripta Materialia. 2017;130:96-99. interactions. Applied Physics A:
DOI: 10.1016/j.scriptamat.2016.11.014 Materials Science & Processing. 2011;
103:1001. DOI: 10.1007/s00339-011-
[45] Chen C, Zhang H, Fan Y, et al. 6379-z
Improvement of corrosion resistance and
magnetic properties of FeCoNiAl0.2Si0.2 [52] Varvenne C, Luque A, Nöhring WG,
high entropy alloy via rapid- et al. Average-atom interatomic
solidification. Intermetallics. 2020;122: potential for random alloys. Physical
106778. DOI: 10.1016/j. Review B. 2016;93:104201.
intermet.2020.106778 DOI: 10.1103/PhysRevB.93.104201

[46] Wang X, Guo W, Fu Y. High- [53] Ding S, Li Y, Luo Y, et al. Modified

entropy alloys: Emerging materials for embedded-atom interatomic potential
advanced functional applications. parameters of the Ti–Cr binary and
Journal of Materials Chemistry A. 2021; Ti–Cr–N ternary systems. Frontiers in
9:663-701. DOI: 10.1039/D0TA09601F Chemistry. 2021;9:773015. DOI: 10.3389/
fchem.2021.773015
[47] Chen C, Zhang H, Hu S, et al.
Influences of laser surface melting on [54] Oluwajobi A, Chen X. The effect of
microstructure, mechanical properties interatomic potentials on the molecular
and corrosion resistance of dual-phase dynamics simulation of nanometric
Cr–Fe–Co–Ni–Al high entropy alloys. machining. International Journal of
Journal of Alloys and Compounds. 2020; Automation and Computing. 2011;8:
826:154100. DOI: 10.1016/j. 326-332. DOI: 10.1007/s11633-011-0588-y
jallcom.2020.154100
[55] Qi Y, He T, Xu H, et al. Effects of
[48] Zuo T, Gao MC, Ouyang L, et al. microstructure and temperature on the
Tailoring magnetic behavior of mechanical properties of nanocrystalline
CoFeMnNiX (X = Al, Cr, Ga, and Sn) CoCrFeMnNi high entropy alloy under
high entropy alloys by metal doping. nanoscratching using molecular
Acta Materialia. 2017;130:10-18. DOI: dynamics simulation. Journal of Alloys
10.1016/j.actamat.2017.03.013 and Compounds. 2021;871:159516.
DOI: 10.1016/j.jallcom.2021.159516
[49] Plimpton S. Fast parallel algorithms
for short-range molecular dynamics. [56] Jiang J, Chen P, Qiu J, et al.
Journal of Computational Physics. 1995; Microstructural evolution and
117:1-19. DOI: 10.1006/jcph.1995.1039 mechanical properties of AlxCoCrFeNi
high-entropy alloys under uniaxial
[50] Kulakova L, Arampatzis G, tension: A molecular dynamics
Angelikopoulos P, et al. Data driven simulations study. Materials Today
inference for the repulsive exponent of Communications. 2021;28:102525.
the Lennard-Jones potential in molecular DOI: 10.1016/j.mtcomm.2021.102525
dynamics simulations. Scientific Reports.
2017;7:16576. DOI: 10.1038/s41598-017- [57] Luo G, Li L, Fang Q , et al.
16314-4 Microstructural evolution and
mechanical properties of FeCoCrNiCu
[51] Kang H, Zhang Y, Yang M. high entropy alloys: A microstructure-
Molecular dynamics simulation of based constitutive model and a
thermal conductivity of Cu–Ar nanofluid molecular dynamics simulation study.
19
High Entropy Materials - Microstructures and Properties

Applied Mathematics and Mechanics. film fabrication. Scripta Materialia. 2021;

2021;42:1109-1122. DOI: 10.1007/ 201:113914. DOI: 10.1016/j.
s10483-021-2756-9 scriptamat.2021.113914

[58] Mao H, Chen H-L, Chen Q. [66] Zhang Y, Wen C, Wang C, et al. Phase
TCHEA1: A thermodynamic database prediction in high entropy alloys with a
not limited for “high entropy” alloys. rational selection of materials descriptors
Journal of Phase Equilibria and and machine learning models. Acta
Diffusion. 2017;38:353-368. DOI: Materialia. 2020;185:528-539.
10.1007/s11669-017-0570-7 DOI: 10.1016/j.actamat.2019.11.067

[59] Gao MC, Zhang C, Gao P, et al. [67] Li Y, Guo W. Machine-learning

Thermodynamics of concentrated solid model for predicting phase formations of
solution alloys. Current Opinion in Solid high-entropy alloys. Physical Review
State and Materials Science. 2017;21: Materials. 2019;3:095005. DOI: 10.1103/
238-251. DOI: 10.1016/j. PhysRevMaterials.3.095005
cossms.2017.08.001
[68] Huang W, Martin P, Zhuang HL.
[60] Zhang C, Zhang F, Diao H, et al.
Machine-learning phase prediction of
Understanding phase stability of Al-
high-entropy alloys. Acta Materialia.
Co-Cr-Fe-Ni high entropy alloys.
2019;169:225-236. DOI: 10.1016/j.
Materials & Design. 2016;109:425-433.
actamat.2019.03.012
DOI: 10.1016/j.matdes.2016.07.073

[61] Kumar A, Gupta M. An insight into [69] Zhao DQ , Pan SP, Zhang Y, et al.
evolution of light weight high entropy Structure prediction in high-entropy
alloys: A review. Metals. 2016;6:199. alloys with machine learning. Applied
DOI: 10.3390/met6090199 Physics Letters. 2021;118:231904.
DOI: 10.1063/5.0051307
[62] Sanchez JM, Vicario I, Albizuri J, et al.
Phase prediction, microstructure and high [70] Lee SY, Byeon S, Kim HS, et al. Deep
hardness of novel light-weight high learning-based phase prediction of high-
entropy alloys. Journal of Materials entropy alloys: Optimization,
Research and Technology. 2019;8:795-803. generation, and explanation. Materials &
DOI: 10.1016/j.jmrt.2018.06.010 Design. 2021;197:109260. DOI: 10.1016/
j.matdes.2020.109260
[63] Liu D, Huang Y, Liu L, et al. A novel
of MSi2 high-entropy silicide: Be expected [71] Steingrimsson B, Fan X, Yang X,
to improve mechanical properties of et al. Predicting temperature-dependent
MoSi2. Materials Letters. 2020;268:127629. ultimate strengths of body-centered-
DOI: 10.1016/j.matlet.2020.127629 cubic (BCC) high-entropy alloys. npj
Computational Materials. 2021;7:1-10.
[64] Gild J, Braun J, Kaufmann K, DOI: 10.1038/s41524-021-00623-4
et al. A high-entropy silicide:
(Mo0.2Nb0.2Ta0.2Ti0.2W0.2)Si2. [72] Zhou Z, Zhou Y, He Q , et al.
Journal of Materiomics. 2019;5:337-343. Machine learning guided appraisal and
DOI: 10.1016/j.jmat.2019.03.002 exploration of phase design for high
entropy alloys. npj Computational
[65] Vyatskikh AL, MacDonald BE, Materials. 2019;5:1-9. DOI: 10.1038/
Dupuy AD, et al. High entropy silicides: s41524-019-0265-1
CALPHAD-guided prediction and thin
20