Materials Today Communications 41 (2024) 111064

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Materials Today Communications

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Research on the effects of chemical short-range order on strengthening and

toughening mechanisms of FCC/BCC dual-phase high-entropy alloys at
micro/nano-scale
Yihan Niu a,b,* , Dan Zhao b,c , Bo Zhu b, Shunbo Wang b, Zhijie Zhang b, Hongwei Zhao b,**
a
School of Mechanical and Vehicle Engineering, Jilin Engineering Normal University, 3050 Kaixuan Road, Changchun 130052, China
b
Key Laboratory of CNC Equipment Reliability Ministry of Education, Jilin University, 5988 Renmin Street, Changchun 130025, China
c
Tongji University, 4800 Caoan Road Jiading District, Shanghai 201800, China

A R T I C L E I N F O A B S T R A C T

Keywords: Face-centered cubic (FCC)/body-centered cubic (BCC) dual-phase high-entropy alloys (HEAs) are expected to
High-entropy alloys overcome the inverted strength-toughness relationship in single-phase HEAs. Chemical short-range order (CSRO)
FCC/BCC heterogeneous structure is a common and critical feature in HEAs and has significant effects on mechanical properties of HEAs. Here, two
Chemical short-range order
FCC/BCC dual-phase CoFeNiTi HEAs atomic models were established, in which the FCC and BCC phase each
Strengthening and toughening mechanism
Molecular dynamics
accounting for 50 %, and the FCC/BCC phase interface satisfying the Nishiyama-Wassermann (N-W, specimen A)
and Kurdjumov-Sachs (K-S, specimen B) orientation relationships. CSRO was constructed in the models via
Monte Carlo (MC) and molecular dynamics (MD) hybrid method. Subsequently, stretching and compression were
carried out in the direction perpendicular to the FCC/BCC phase interface to reveal the effects of CSRO on
strengthening and toughening mechanisms of FCC/BCC dual-phase HEAs. The results indicate that while FCC/
BCC dual-phase HEAs yields, Shockley dislocations nucleate from the FCC/BCC phase interface and glide in the
FCC phase to form stacking faults (SFs). CSRO increasing stacking fault energy (SFE) of the FCC phase and
decreasing the potential energy of the alloy system, which hinders dislocation nucleation and glide in the FCC
phase, thus improves strength and toughness of FCC/BCC dual-phase HEAs. This research provides a theoretical
reference for preparing HEAs with high performance. Via adjusting preparation parameters, appropriate FCC/
BCC heterogeneous structures and CSRO can be generated in HEAs, so as to obtain high strength and excellent
toughness, which has broad application prospects in the fields of high-speed cutting tool manufacturing and
automobile body manufacturing.

1. Introduction cubic (BCC) dual-phase HEAs exhibit high work hardening rate and
stable plastic deformation ability, which is expected to break the
High-entropy alloys (HEAs) are a class of disordered alloys discov­ bottleneck of inverted strength-toughness relationship that exists in
ered in recent years while exploring bulk metallic glasses, which are traditional alloys [14–16].
composed of five or more equal/nearly equal atomic ratios metallic el­ In FCC/BCC dual-phase HEAs, the microstructure distribution is not
ements, and the content of each element ranges from 5 % to 35 %, uniform, and the stress induced by heterogeneous deformation will
forming a simple solid solution structure [1–3]. The unique composition strengthen mechanical properties of HEAs, which is expected to over­
and microstructure make HEAs exhibit more excellent mechanical come the inverted relationship between strength and toughness in
properties than conventional alloys [4–6], which have broad application single-phase HEAs, and achieve the perfect combination of high strength
prospects in the fields of mechanical manufacturing [7,8], aerospace [9, and superior toughness [17]. During deformation, the FCC soft phase
10], energy [11], life sciences [12]. During the preparation, complex firstly undergoes plastic deformation, while the BCC hard phase is still in
interactions among multiple principal elements tend to form multiphase the elastic deformation stage. A strain gradient is generated at the
in HEAs [13]. Among them, face-centered cubic (FCC)/body-centered FCC/BCC phase interface, which leads to a large number of dislocations

* Corresponding author at: School of Mechanical and Vehicle Engineering, Jilin Engineering Normal University, 3050 Kaixuan Road, Changchun 130052, China.
** Corresponding author.
E-mail addresses: [email protected], [email protected] (Y. Niu), [email protected] (H. Zhao).

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Received 9 October 2024; Received in revised form 16 November 2024; Accepted 19 November 2024
Available online 21 November 2024
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Y. Niu et al. Materials Today Communications 41 (2024) 111064

accumulating at the FCC/BCC phase interface. Dislocation accumulation the models via the method combining MC and MD, and the annealing
produces the back stress on the FCC soft phase and the positive stress on temperature was changed so as to adjust CSRO. The tensile and
the BCC hard phase. The direction of the back stress is opposite to the compressive deformation was carried out to reveal the effects of CSRO
external force, which will hinder dislocation motion in the FCC soft on strengthening and toughening mechanisms of FCC/BCC dual-phase
phase, thus increasing the strength of HEAs. The positive stress is in the HEAs. The results indicate that CSRO increasing the SFE of the FCC
same direction as the external force and will induce plastic deformation phase and decreasing the potential energy of the alloy system, which
of the BCC hard phase. Guo et al. prepared AlCoCrFeNi2.1 EHEA with hinders dislocation nucleation and glide in the FCC phase, thus improves
FCC/B2 dual-phase nano-scale lamellar structure, the ultimate tensile strength and toughness of FCC/BCC dual-phase HEAs. This research
strength is 1414 MPa, and the elongation is 16 % [18]. Ye et al. designed provides a theoretical reference for preparing HEAs with high perfor­
and prepared FCC/BCC dual-phase Al0.25FeCoNiV HEAs, the tensile mance. The optimal combination of strength and toughness can be ob­
strength is 1530 MPa, and the elongation is 19 %, whose mechanical tained by adjusting preparation parameters to generate suitable CSRO in
properties are superior to other dual-phase HEAs [19]. Li et al. revealed FCC/BCC dual-phase HEAs, which is helpful to broaden the application
the FCC-BCC phase transition mechanism in nanocrystalline Co25N­ of HEAs in the fields of high-speed cutting tool manufacturing and
i25Fe25Al7.5Cu17.5 HEAs during stretching and compression via MD automobile body manufacturing.
simulations, and found that the FCC/BCC heterogeneous structure
enabled the HEAs to maintain high strength without losing toughness 2. Research methods
[20].
In the early stage of HEAs appearing, it was believed that all the 2.1. Construction of CSRO in FCC/BCC dual-phase HEAs
constituent atoms randomly occupied the lattice sites of HEAs to form
random solid solutions [21–23]. However, more and more reaches in In this research, the two atomic models of FCC/BCC dual-phase
recent years have indicated that the atomic arrangement in HEAs is not CoFeNiTi HEAs were constructed. Among them, the lattice constants
an ideal disordered state, and different atomic radii and complex in­ of the FCC phase and the BCC phase are different, and the contents of the
teractions between component elements usually lead to the formation of four atoms, Co, Fe, Ni and Ti, are different. The lattice constant of the
chemical short-range order (CSRO) during solidification [24–26]. From FCC phase was 0.365 nm with 30 % Co, 16.67 % Fe, 36.67 % Ni, and
a thermodynamic point of view, the formation of CSRO in HEAs arises 16.67 % Ti [33,36]. The lattice constant of the BCC phase was 0.296 nm
from many aspects, including local strain fluctuations, bonding states, with 16.67 % Co, 36.67 % Fe, 16.67 % Ni, and 30 % Ti [34,37]. The two
and electrical and magnetic interactions [27]. CSRO is a common and models were distinguished according to the orientation relationship of
critical feature in HEAs, and the researches on the effects of CSRO in the interfaces between the FCC and BCC phase. The model in which the
HEAs on mechanical properties and deformation mechanisms have interface between the FCC and BCC phase satisfied the N-W orientation
gradually increased [28–30]. Ding et al. have thoroughly studied relationship was named as specimen A, and the model in which the
element distribution, microstructure and mechanical properties of interface between the FCC and BCC phase satisfied the K-S orientation
CrFeCoNiPd HEAs [31]. It has been found that there are obvious dif­ relationship was named as specimen B. The initial atomic model of
ferences in atomic size and electronegativity between Pd atoms and specimen A is shown in Fig. 1(a) and (b), with the model dimensions of
other atoms, which leads to the formation of CSRO. CSRO hinders 7.696 nm × 16.582 nm × 7.1 nm, and the FCC and BCC phase each
dislocation glide, thereby increasing the strength on the premise of accounting for 50 % of the total volume of specimen A. The crystal
constant strain hardening and tensile plasticity. Chen et al. have found orientations of the FCC phase along X, Y, and Z directions are [110],
that CSRO can simultaneously enhance strength and toughness of [111], and [1 1 2], and the crystal orientations of the BCC phase along
CoCuFeNiPd HEAs via MC and MD hybrid simulations [32]. This is X, Y, and Z directions are [001], [110], and [110]. The interface be­
because CSRO induces the formation of the composite structure con­ tween the FCC and BCC phase satisfies the N-W orientation relationship
sisting of FCC preferred clusters, BCC preferred clusters, and matrix
[38–40], namely (110)BCC//(111)FCC, [001]BCC //[110]FCC. Fig. 1(c)
clusters in CoCuFeNiPd HEAs. Among them, FCC preferred clusters can
and (d) show the initial atomic model of specimen B. The model di­
improve strength and BCC preferred clusters can enhance toughness.
mensions are 2.05 nm × 33.154 nm × 26.82 nm, and the FCC and BCC
Using hybrid MD/MC simulations, Antillon et al. revealed the effects
phase each account for 50 % of the total volume of specimen B. The
of CSRO on a/2<110> dislocation behavior in FCC single-phase CoFe­
crystal orientations of the FCC phase along X, Y, and Z directions are
NiTi HEAs and a/2<111> dislocation behavior in BCC single-phase
[101], [111], and [121], and the crystal orientations of the BCC phase
CoFeNiTi HEAs [33,34]. Further, building on the research of Antillon
et al., we first constructed CSRO in FCC single-phase CoFeNiTi HEAs along X, Y, and Z directions are [111], [011], and [211]. The interface
using the MC and MD hybrid method, revealing that CSRO increases between the FCC and BCC phase satisfies the K-S orientation relationship
stacking fault energy (SFE) and the energy difference between FCC and [41–43], namely (011)BCC//(111)FCC, [111]BCC//[101]FCC. The X, Y and
BCC phase, which hinders dislocation nucleation during stretching along Z directions of the models were set as periodic boundary conditions.
[110] and [111] crystal orientations and the FCC-BCC phase transition After the initial models were constructed, they were subjected to
during stretching along [001] crystal orientation, thereby improves energy minimization and relaxed at 300 K for 200 ps to optimize the
strength and toughness [35]. Previous researches have mainly focused model structures and obtain the atomic random distribution models. The
on the effects of CSRO on mechanical properties and deformation initial models were subjected to MC and MD hybrid annealing at 1500 K,
mechanisms of FCC or BCC single-phase HEAs. During the preparation, 1100 K, and 700 K to construct CSRO in FCC/BCC dual-phase CoFeNiTi
complex interactions among multiple principal elements tend to form HEAs [44,45]. Prior to the annealing treatment, the initial models were
multiphase. Among them, FCC/BCC dual-phase HEAs have balanced subjected to energy minimization and relaxed for 100 ps at 1500 K,
mechanical properties and simultaneously exhibit high strength and 1100 K, and 700 K to make the model structures more reasonable and
superior toughness. Currently, there are still few researches on the ef­ reach the corresponding annealing temperatures. Subsequently, the FCC
fects of CSRO on strengthening and toughening mechanisms of FCC/BCC and BCC atoms in the models were divided into FCC and BCC groups.
dual-phase HEAs at micro/nano-scale. The atoms in the FCC and BCC groups undergo MC atom swap respec­
To address the above research status, in this research, FCC/BCC dual- tively, and the kinetic energy of each atom remains constant after the
phase CoFeNiTi HEAs were chosen for research. Two FCC/BCC dual- swap. All atomic pairs in the models undergo 100 MC atom swaps for
phase HEAs atomic models were established, and the FCC/BCC phase every 50 MD time steps, and the success of each MC atom swap depends
interfaces satisfy Nishiyama-Wassermann (N-W) and Kurdjumov-Sachs on the Metropolis criterion [46]. The annealing process lasted 300 ps for
(K-S) orientation relationships, respectively. CSRO was constructed in specimen A and 600 ps for specimen B. After annealing, the models were

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Y. Niu et al. Materials Today Communications 41 (2024) 111064

Fig. 1. The initial atomic models of the FCC/BCC dual-phase CoFeNiTi HEAs. (a) Elemental distribution in specimen A. (b) Atomic structure of specimen A. (c)
Elemental distribution in specimen B. (d) Atomic structure of specimen B.

quenched from the annealing temperatures to 300 K at a cooling rate of 3. Results and discussion
0.001 K/fs. In this research, the models with random atomic distribution
were denoted as specimen 0, and the models annealed at 1500 K, 3.1. Quantitative characterization of CSRO
1100 K, and 700 K were denoted as specimen 1, specimen 2, and spec­
imen 3, respectively. The exact parameters of the simulations were listed In this research, the Warren-Cowley parameter (αij) [55–57] was
in Table 1. used to quantitatively characterize CSRO in HEAs. Currently, the
Warren-Cowley parameter (αij) has been widely used to quantify CSRO
2.2. Tensile and compressive loading in multi-principal elements alloys, and significant research results have
been achieved [33,34,58]. The calculation formula is as follows [32,35]:
The embedded atom method (EAM) potential proposed by Zhou et al. pij
αij = 1 − (1)
[47–49] was used to simulate the interatomic interactions in the cj
FCC/BCC dual-phase CoFeNiTi HEAs. The EAM potential proposed by
Zhou et al. is currently the most widely used potential function for In the formula (1), pij is the probability of j-type atoms surrounding i-
studying CSRO in HEAs using the MC and MD hybrid approach, and type atoms in the nearest neighbor shell, and cj is the proportion of j-type
significant research results have been achieved [32–35]. The SFE of FCC atoms in HEAs. αij = 0 indicates that i and j-type atoms are randomly
Co30Fe16.67Ni36.67Ti16.67 HEAs tested by the EAM potential in this distributed in HEAs. αij < 0 suggests that i and j-type atoms are prone to
research is 20 mJ/m2, which is close to the experimental value [33,50]. form CSRO, and the greater the absolute value of the negative αij, the
After quenching, the models were allowed to relax under the higher the CSRO degree. On the contrary, αij > 0 reflects that the
isothermal-isobaric (NPT) ensemble for 20 ps, the temperature was kept probability of the i-j atomic pair appearing is lower than that of the
at 300 K, and the pressure was controlled at 0 GPa. The models relaxed random atomic distribution.
to equilibrium were deformed in tension and compression along the Y The atomic potential energy in specimen A during MC and MD
direction with a strain rate of 108 s− 1. The deformation was carried out hybrid annealing was extracted, as shown in Fig. 2(a). It can be found
under the NPT ensemble, the temperature was 300 K, and the pressures that the atomic potential energy in specimen A reaches the complete
convergence state after annealing for about 8 MC steps at different
were kept at 0 GPa for X and Z directions. In this research, the
Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) temperatures. After annealing at 1500 K, the potential energy of each
atom in specimen A1 decreases by about 0.018 eV and converges to
software [51] was chosen among numerous MD simulation software to
perform the simulations. After simulation, Common Neighbor Analysis − 4.414 eV. After annealing at 1100 K, the potential energy of each atom
in specimen A2 decreases by about 0.023 eV and converges to
(CNA) [52] and Dislocation Extraction Algorithm (DXA) [53] were used
to analyze the defect structures such as the phase transformation and − 4.486 eV. After annealing at 700 K, the potential energy of each atom
in specimen A3 decreases by about 0.031 eV and converges to
dislocations generated in HEAs during tension and compression. Be­
sides, the analysis results are visualized as the pictures in OVITO soft­ − 4.553 eV. The atomic potential energy in specimen A decreases during
annealing, and the decrease in atomic potential energy increases as the
ware [54].
annealing temperature decreases. The Warren-Cowley parameters were
calculated for all atomic pairs in the FCC and BCC phase respectively, as
Table1
shown in Fig. 2(b) and (c). The values of αij are close to 0 in the atomic
The exact parameters of the simulations.
random distribution model. After annealing, the Fe-Ti atomic pair in the
Specimen A Specimen B FCC phase and Fe-Ti, Co-Ti, and Ni-Ti atomic pairs in the BCC phase
FCC phase 30 % Co, 16.67 % Fe, 36.67 % Ni, 16.67 % Ti have large negative αij values. As the annealing temperature decreases,
BCC phase 16.67 % Co, 36.67 % Fe, 16.67 % Ni, 30 % Ti the absolute value of αij increases. In the BCC phase, the absolute value
Dimension 7.696 × 16.582 × 2.05 × 33.154 ×
of αFe-Ti is larger than those of αCo-Ti and αNi-Ti. It can be inferred that the
7.1 nm3 26.82 nm3
FCC/BCC phase N-W K-S Fe-Ti atomic pair in the FCC phase, Fe-Ti, Co-Ti, and Ni-Ti atomic pairs
interface in the BCC phase are prone to form CSRO. As the annealing temperature
Annealing temperature 1500 K, 1100 K, 700 K decreases, the CSRO degree increases. In the BCC phase, the CSRO de­
Ambient temperature 300 K gree of the Fe-Ti atomic pair is more significant than Co-Ti and Ni-Ti
Load tension, compression
Strain rate 108 s− 1
atomic pairs.

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Y. Niu et al. Materials Today Communications 41 (2024) 111064

Fig. 2. (a) The atomic potential energy in specimen A during annealing. (b) The Warren-Cowley parameters (αij) of all atomic pairs in the FCC phase. (c) The Warren-
Cowley parameters (αij) of all atomic pairs in the BCC phase.

Fig. 3(a) presents the atomic potential energy in specimen B during atomic potential energy was calculated as shown in Fig. 4(b). As the
annealing. It can be found that the atomic potential energy in specimen CSRO degree increases, the atomic potential energy decreases. This is
B reaches the complete convergence state after annealing for about 8 MC due to the fact that CSRO leads to a more tightly ordered atomic
steps at different temperatures. After annealing at 1500 K, the average arrangement in the model, which optimizes the model structure and
atomic potential energy in specimen B1 decreases by about 0.02 eV/ thus reduces the potential energy of the system. The atomic potential
atom and converges to − 4.42 eV/atom. After annealing at 1100 K, the energy of specimen B is lower than that of specimen A, so it can be
average atomic potential energy in specimen B2 decreases by about inferred that specimen B with the interface between the FCC and BCC
0.024 eV/atom and converges to − 4.488 eV/atom. After annealing at phase satisfying the K-S orientation relationship is more stable than
700 K, the average atomic potential energy of specimen B3 decreases by specimen A with the interface between the FCC and BCC phase satisfying
about 0.03 eV/atom and converges to − 4.554 eV/atom. The atomic the N-W orientation relationship.
potential energy in specimen B decreases during annealing, and the
decrease in atomic potential energy increases as the annealing temper­
ature decreases. Fig. 3(b) and (c) present the Warren-Cowley parameters 3.2. Mechanical properties
of all atomic pairs in the FCC and BCC phase, respectively. The αij values
of all atomic pairs in the atomic random distribution model is close to 0. Specimen A was stretched and compressed along the Y direction at
After completing MC atom swaps, the Fe-Ti atomic pair in the FCC phase 300 K, and the stress-strain curves were shown in Fig. 5. Firstly, Spec­
and Fe-Ti, Co-Ti, and Ni-Ti atomic pairs in the BCC phase have large imen A deforms elastically, and the stress increases linearly with the
negative αij values. As the annealing temperature decreases, the absolute strain. When the stress increases to the peak stress, specimen A yields,
value of αij increases. In the BCC phase, the absolute value of αFe-Ti is and the stress-strain curves decrease sharply. Subsequently, the defor­
larger than those of αCo-Ti and αNi-Ti. The above results indicate that the mation enters the plastic deformation stage, and the stress-strain curves
Fe-Ti atomic pair in the FCC phase, Fe-Ti, Co-Ti and Ni-Ti atomic pairs in exhibit serration flow behaviors. In order to deeply study the effects of
the BCC phase are easy to form CSRO. As the annealing temperature CSRO on mechanical properties of FCC/BCC dual-phase HEAs, based on
decreases, the CSRO degree increases. In the BCC phase, compared to the stress-strain curves, the elastic modulus was calculated, and the yield
Co-Ti and Ni-Ti atomic pairs, the CSRO degree of the Fe-Ti atomic pair is strain and yield strength were extracted, as shown in Table 2. As the
higher. CSRO degree increases, the elastic modulus increases, the yield strain
After MC and MD hybrid annealing, the Fe-Ti atomic pairs in spec­ increases, and the yield strength rises, namely CSRO can simultaneously
imen A and B have large negative αij values, and the absolute values of αij improve the strength and toughness of FCC/BCC dual-phase CoFeNiTi
increases with decreasing annealing temperature. This indicates that the HEAs. In order to quantitatively characterize CSRO strengthening effects
Fe-Ti atomic pair in the FCC/BCC dual-phase CoFeNiTi HEAs are prone on FCC/BCC dual-phase CoFeNiTi HEAs, the yield strengths of speci­
to form CSRO, and the CSRO degree increases with decreasing annealing mens A0, A1, A2, and A3 are defined as σ0, σ 1, σ2, and σ 3 respectively,
temperature. After quenching before loading, specimen A and B were and the formula Δi = (σi - σ0)/σ 0 × 100 % (i = 0, 1, 2, 3) is used to
allowed to relax at 300 K for 20 ps. Fig. 4(a) shows the atomic potential calculate the CSRO strengthening rate. The calculation results are shown
energy evolution of specimen A and B during relaxation, and the average in Table 2. It can be found that the CSRO strengthening rate during
compressing is greater than that during stretching. By comparing tensile

Fig. 3. (a) The atomic potential energy in specimen B during annealing. (b) The Warren-Cowley parameters (αij) of all atomic pairs in the FCC phase. (c) The Warren-
Cowley parameters (αij) of all atomic pairs in the BCC phase.

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Y. Niu et al. Materials Today Communications 41 (2024) 111064

Fig. 4. (a) The atomic potential energy evolution of specimen A and B during relaxation. (b) The average atomic potential energy.

Fig. 5. The tensile and compressive stress-strain curves of specimen A. (a) The tensile stress-strain curve, (b) the compressive stress-strain curve.

deformation, and CSRO had a significant effect on mechanical properties

Table 2
of specimen B. Table 3 lists the elastic modulus, yield strain and yield
Mechanical properties of specimen A.
strength of specimen B. As the CSRO degree increases, the elastic
A0 A1 A2 A3 modulus increases, the yield strain increases, and the yield strength
ET 160.07 GPa 162.35 GPa 164.46 GPa 166.5 GPa rises. It is further proved that CSRO can strengthen FCC/BCC dual-phase
EC 151.53 GPa 157.84 GPa 160.67 GPa 163.84 GPa CoFeNiTi HEAs and improve the strength and toughness simultaneously.
εTY 0.0344 0.0414 0.0424 0.0432
The yield strengths of specimens B0, B1, B2, and B3 were defined as σ 0,
εCY 0.036 0.0431 0.0442 0.0448
σTY 5.58 GPa 6.88 GPa 7.13 GPa 7.38 GPa σ 1, σ 2, and σ 3 respectively, and CSRO strengthening effects on specimen
σCY 4.82 GPa 5.99 GPa 6.28 GPa 6.64 GPa B was calculated using the formula Δi = (σ i - σ 0)/σ0 × 100 % (i = 0, 1, 2,
ΔTi 0 23.3 % 27.78 % 32.26 % 3), as presented in Table 3. It can be found that the CSRO strengthening
ΔCi 0 24.27 % 30.29 % 37.76 % rate during stretching is greater than that during compressing. The
σTY/σCY 1.157 1.148 1.135 1.111
tensile yield strength of specimen B is higher than the compressive yield
strength, which also indicates that FCC/BCC dual-phase CoFeNiTi HEAs
and compressive mechanical properties, it is found that there is an exhibit a significant tension-compression asymmetry. As shown in Fig. 6
obvious tension-compression asymmetry in FCC/BCC dual-phase CoFe­ and Table 3, for the specimen B0, B1, B2, B3, the values of σTY/σCY are
NiTi HEAs. For specimen A with the same degree of CSRO, the tensile 1.066, 1.077, 1.054, 1.188, respectively, with an overall increasing
yield strength is higher than the compressive yield strength. The tension- trend, which indicates that the tension-compression asymmetry in­
compression asymmetry is quantified using the ratio of tensile yield creases. Therefore, with the increase in CSRO degree, CSRO has more
strength to compressive yield strength (σTY/σ CY) [59,60], and the quan­ significant strengthening effects on the tensile mechanical properties of
tification results are listed in Table 2. As the CSRO degree increases, the specimen B than the compressive mechanical properties.
tensile-compressive asymmetry decreases, which also indicates that In Table 3，Δi = (σi-σ 0)/σ0×100 % (i = 0, 1, 2, 3).
CSRO has a more significant strengthening effect on compressive me­ The elastic modulus, yield strength and CSRO strengthening rate of
chanical properties as compared to tensile. specimen A and B are compared in Fig. 7. It can be found that CSRO
In Table 2，Δi = (σ i-σ0)/σ 0×100 % (i = 0, 1, 2, 3). strengthens mechanical properties of specimen A and B. The elastic
Fig. 6 illustrates the tensile and compressive stress-strain curves of modulus and yield strength of specimen B are higher than those of
specimen B along the Y direction at 300 K. It can be concluded from specimen A, namely the mechanical properties of specimen B are
Fig. 6 that specimen B underwent the same deformation process as stronger than those of specimen A. However, for the CSRO strengthening
specimen A, namely elastic deformation, yielding, and plastic rate, specimen A is higher than specimen B, which indicates that the
CSRO strengthening effect on the mechanical properties of specimen A is

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Y. Niu et al. Materials Today Communications 41 (2024) 111064

Fig. 6. The tensile and compressive stress-strain curves of specimen B. (a) The tensile stress-strain curve, (b) the compressive stress-strain curve.

energy. The atomic potential energy of specimen B is lower than spec­

Table 3
imen A, so it can be inferred that the FCC/BCC phase interface satisfying
Mechanical properties of specimen B.
the K-S orientation relationship in specimen B is more stable than the
B0 B1 B2 B3 FCC/BCC phase interface satisfying the N-W orientation relationship in
ET 171.1 GPa 172.53 GPa 173.88 GPa 174.1 GPa specimen A. As a result, in the deformation process, it is more difficult to
EC 183.59 GPa 189.77 GPa 191.3 GPa 193.46 GPa produce defect structure and release high stress in specimen B than
εTY 0.041 0.0438 0.046 0.0516
specimen A, that is, specimen B is more difficult to yield than specimen
εCY 0.0318 0.0344 0.0358 0.0365
σTY 6.07 GPa 7.19 GPa 7.40 GPa 8.58 GPa A. Therefore, the mechanical properties of specimen B are stronger than
σCY 6.04 GPa 6.67 GPa 7.02 GPa 7.22 GPa specimen A, and the CSRO strengthening effect on the mechanical
ΔTi 0 18.45 % 21.91 % 41.35 % properties of specimen A is more significant.
ΔCi 0 10.43 % 16.23 % 19.54 %
σTY/σCY 1.006 1.077 1.054 1.188
3.3. Tensile deformation mechanisms

more obvious than specimen B. To sum up, the differences between Fig. 8 illustrates the atomic structure evolution of specimen A during
specimen A and B in mechanical properties are related to the atomic stretching. It can be seen from Fig. 8 that when the stress increases to the
potential energy of the system. Fig. 4 indicates as the CSRO degree in­ yield strength, the high stress causes Shockley dislocations to nucleate
creases, the atomic potential energy decreases. This is because as the from the FCC/BCC phase interface and to be emitted into the FCC phase
CSRO degree increases, the atoms in the model become more tightly along the {111} crystal face. Shockley dislocations glide in the FCC
ordered, optimizing the model structure and thus reducing the potential phase to form intrinsic stacking faults (ISFs). The generation of ISFs

Fig. 7. Comparison of mechanical properties between specimen A and specimen B. (a) Tensile elastic modulus ET, (b) tensile yield strength σ TY, (c) CSRO
strengthening rate during stretching ΔTi , (d) compressive elastic modulus EC, (e) compressive yield strength σCY, (f) CSRO strengthening rate during compressing ΔCi .

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Fig. 8. The atomic structure evolution of specimen A during stretching. (a) Specimen A0, (b) specimen A1, (c) specimen A2, (d) specimen A3.

releases the high stress at the FCC/BCC phase interface, resulting in a FCC/BCC phase interface. This causes dislocations to annihilate and the
sharp decrease in the tensile stress-strain curve in Fig. 5(a). According to flow stress to elevate, which makes the plastic flow segment of the
Antillon et al. the SFE of FCC single-phase Co30Fe16.67Ni36.67Ti16.67 tensile stress-strain curve in Fig. 5(a) exhibit serration flow behaviors. In
HEAs with random atomic distribution is 20 mJ/m2 [33]. Meanwhile, the plastic deformation process, the BCC-HCP phase transition occurs in
the SFE of the models annealing at 1500 K and 700 K is 20.8 mJ/m2 and the BCC phase, and a small number of BCC atoms are also transformed
26.7 mJ/m2 [33], respectively. As the CSRO degree increases, the SFE into FCC atoms. The HCP phase generated by phase transition cannot
increases. As shown in Fig. 4, as the CSRO degree increases, the atomic remain stable. When the volume fraction of the HCP phase increases to a
potential energy of the alloy system decreases. In summary, CSRO certain value, the HCP phase transforms into the BCC phase. Stretching
increasing the SFE of the FCC phase and decreasing the potential energy also causes the lattice distortion degree of specimen A to increase,
of the alloy system, which hinders dislocation nucleation and glide in resulting in more amorphous atoms in specimen A.
the FCC phase, thus improves strength and toughness of FCC/BCC As shown in Fig. 9(a-b), the amorphous atom proportion decreases
dual-phase HEAs. and the BCC atom proportion increases as the CSRO degree increases.
After yielding, specimen A begins to undergo stable plastic defor­ This indicates that CSRO inhibits lattice distortion caused by deforma­
mation. In the plastic deformation stage, Shockley dislocations continue tion and the BCC-HCP phase transition. As the CSRO degree increases,
to nucleate and glide in the FCC phase, mainly forming ISFs. After ISFs the atomic arrangement in the model becomes more tightly ordered,
occur, Shockley dislocations also glide along the planes where ISFs are hindering lattice distortion during deformation. The potential energy of
located, leading to the degradation of ISFs, and HCP atoms transform the system decreases with increasing the CSRO degree, which increases
into FCC atoms. During deformation, when Shockley dislocations glide the energy required for the BCC-HCP phase transition, resulting in the
to the FCC/BCC phase interface, dislocation motion is hindered by the inhibition of the BCC-HCP phase transition during deformation.

Fig. 9. The proportions of amorphous and BCC atoms in specimen A. (a) The amorphous atom proportion, (b) the BCC atom proportion.

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Y. Niu et al. Materials Today Communications 41 (2024) 111064

In summary, for specimen A whose FCC/BCC phase interface satisfies the generated small amount of HCP phase cannot remain stable and
the N-W orientation relationship, during stretching, Shockley disloca­ immediately transform into BCC phase. From the parts circled by red
tions firstly nucleate from the FCC/BCC phase interface and glide in the lines in Fig. 10(c5) and (d3-d4), it can be noticed that the BCC-FCC
FCC phase, generating ISFs, resulting in specimen A yielding. During phase transition also occurs at the FCC/BCC phase interface of spec­
plastic deformation, Shockley dislocations continue to nucleate and imen B2 and B3. Tensile deformation and phase transition can lead to
glide in the FCC phase, leading to the formation and degradation of ISFs, severe lattice distortion in specimen B, which allows more amorphous
and the BCC-HCP-BCC phase transition mainly occurs in the BCC phase. atoms to appear in specimen B.
The tensile deformation also causes the lattice distortion degree of For specimen B whose FCC/BCC phase interface satisfies the K-S
specimen A to increase continuously, and the amorphous atom pro­ orientation relationship, during yielding, Shockley dislocations nucleate
portion continues to increase. As the CSRO degree increases, the from the FCC/BCC phase interface and glide in the FCC phase to form
amorphous atom proportion decreases and the BCC atom proportion ISFs. During plastic deformation, Shockley dislocations continue to
increases, indicating that CSRO inhibits lattice distortion due to tensile nucleate and glide in the FCC phase, leading to the formation and
deformation and the BCC-HCP phase transition. degradation of ISFs, accompanied by a small number of twins. A small
Fig. 10 shows the atomic structure evolution of specimen B during amount of BCC-HCP phase transition occurs in the BCC phase, but the
stretching. When the stress reaches the tensile yield strength of specimen generated small amount of HCP phase cannot remain stable and
B, the deformation enters the yield stage. Shockley dislocations nucleate immediately transform into BCC phase. Tensile deformation and phase
from the FCC/BCC phase interface and glide along the {111} crystal face transition can lead to severe lattice distortion in specimen B, so the
in the FCC phase to form ISFs. Shockley dislocation nucleation and glide proportion of amorphous atoms in specimen B continues to increase. In
cause the stress in Fig. 6(a) to drop sharply, and specimen B yields. After summary, Shockley dislocations nucleation and glide in the FCC phase
specimen B completely yields, the deformation enters the plastic flow play a major role in the plastic deformation of specimen B during
stage. In the FCC phase, Shockley dislocation glide mainly forms ISFs, stretching.
accompanied by a small number of twins. The ISFs are arranged in During stretching, specimen A and B exhibit the same yield mecha­
parallel, which is attributed to low SFE and CSRO hindering the cross- nism, namely Shockley dislocations nucleate from the FCC/BCC phase
slip of dislocations [61]. As shown in Fig. 10(b3-b4), in specimen B1, interface and glide along the {111} crystal face in the FCC phase to form
in the strain range of 0.102–0.12, Shockley dislocations glide along the ISFs. After specimen A and B completely yields, the deformation enters
planes where ISFs are located, resulting in the degradation of ISFs, and the plastic deformation stage. In terms of plastic deformation mecha­
HCP atoms transform into FCC atoms. Subsequently, Shockley disloca­ nisms, there are significant differences between specimen A and B. For
tions continue to nucleate and glide, forming ISFs. In the plastic flow specimen A, Shockley dislocations nucleate and glide to generate ISFs in
stage, the FCC/BCC phase interface impedes dislocation motion, the FCC phase, and the obvious BCC-HCP-BCC phase transition appears
resulting in dislocation annihilation and elevated flow stress, so that the in the BCC phase. Shockley dislocation nucleation and glide in the FCC
plastic flow segment of the tensile stress-strain curve in Fig. 6(a) exhibits phase and the BCC-HCP-BCC phase transition in the BCC phase have
stress recovery phenomenon. During plastic deformation, a small synergistic effects on the plastic deformation of specimen A. For spec­
amount of BCC-HCP phase transition occurs in the BCC phase. However, imen B, Shockley dislocations nucleate and glide to form ISFs and twins

Fig. 10. The atomic structure evolution of specimen B during stretching. (a) Specimen B0, (b) specimen B1, (c) specimen B2, (d) specimen B3.

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Y. Niu et al. Materials Today Communications 41 (2024) 111064

in the FCC phase, while the BCC-HCP-BCC phase transition is not compression deformation comes to the end. This is because the
obvious in the BCC phase. Shockley dislocations nucleate and glide in compressive deformation causes severe lattice distortion in specimen A,
the FCC phase play a major role in the plastic deformation of specimen B. and the FCC atoms generated by phase transition at the FCC/BCC phase
Comparing specimen A and B, it can be found that Shockley dislocations interface cannot remain stable, and eventually transform into amor­
glide to form ISFs in the FCC phase, but the twin deformation also ap­ phous atoms.
pears in specimen B. Moreover, the BCC-HCP phase transition in spec­ In summary, during compression, the high stress causes Shockley
imen A is much more pronounced than that in specimen B, which is dislocations to firstly nucleate from the FCC/BCC phase interface and
related to the atomic potential energy of the system. The atomic po­ glide in the FCC phase, which results in the formation of SFs in the FCC
tential energy of specimen B is lower than that of specimen A, which phase, and the high stress is released, triggering the plastic deformation
increases the energy required for the BCC-HCP phase transition in of specimen A. Subsequently, Shockley dislocations continue to glide in
specimen B, resulting in the BCC-HCP phase transition being more the FCC phase leading to the formation and degradation of SFs, and the
difficult to occur in specimen B. Therefore, the BCC-HCP phase transi­ BCC-FCC phase transition occurs at the FCC/BCC phase interface. Due to
tion in specimen A is more pronounced than that in specimen B. lattice distortion, the FCC atoms generated by phase transition are un­
able to remain stable and eventually transform into amorphous atoms
3.4. Compressive deformation mechanisms gathering at the FCC/BCC phase interface. As the CSRO degree in­
creases, the proportion of amorphous atoms in specimen A decreases.
In order to reveal the compressive deformation mechanism of spec­ Fig. 12 presents the atomic structure evolution of specimen B during
imen A, the atomic structure evolution of specimen A during compres­ compression. When the strain increases to the yield strain, Shockley
sion was extracted, as shown in Fig. 11. It can be found that when the dislocations firstly nucleate from the FCC/BCC phase interface and glide
stress increases to the compressive yield strength of specimen A, the high along the {111} crystal face to form SFs in the FCC phase. The appear­
stress causes Shockley dislocations to firstly nucleate from the FCC/BCC ance of SFs in the FCC phase causes the compressive stress of specimen B
phase interface and glide in the FCC phase, which will form SFs in the in Fig. 6(b) to decline sharply within a small strain range, and the
FCC phase to release the high stress and cause specimen A to yield. As specimen yields. Subsequently, specimen B begins to undergo stable
soon as specimen A yields, it begins to deform plastically. During plastic plastic deformation. During plastic deformation, Shockley dislocations
deformation, Shockley dislocations continue to glide in the FCC phase, continue to nucleate from the FCC/BCC phase interface and glide in the
leading to the generation and degradation of SFs, and a small number of FCC phase. Shockley dislocation glide makes new SFs appear in the FCC
BCC atoms are transformed into FCC atoms in the BCC phase. After SFs phase to release stress. At the same time, some Shockley dislocations
degenerating, the defect structure in specimen A decreases, and the extend along the glide face where the existing SFs are located, causing
stress state at this point is not sufficient to drive new dislocations to the SFs to transform into the FCC structure. After SFs degenerating, the
nucleate. In order to create new dislocations in specimen A to coordinate defect structure in the FCC phase decreases, and the stress level is low,
plastic deformation, the flow stress rises. Besides, the FCC/BCC phase which is not sufficient to drive new dislocation nucleation. In order to
interface hinders dislocation motion in the FCC phase which also causes generate new dislocations in specimen B to coordinate plastic defor­
the flow stresses to rise. Based on the above two reasons, the plastic flow mation, the flow stress rises. When Shockley dislocations glide to the
segment of the compressive stress-strain curve in Fig. 5(b) behaves FCC/BCC phase interface in the FCC phase, dislocation motion is hin­
serration flow phenomenon. The BCC-FCC phase transition occurs at the dered by the FCC/BCC phase interface, which causes dislocation anni­
FCC/BCC phase interface. It can be noticed from Fig. 11 that many hilation or pileup at the FCC/BCC phase interface, resulting in elevated
amorphous atoms gather at the FCC/BCC phase interface as the flow stress. Combining the above two reasons, the plastic flow segment

Fig. 11. The atomic structure evolution of specimen A during compression. (a) Specimen A0, (b) specimen A1, (c) specimen A2, (d) specimen A3.

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Y. Niu et al. Materials Today Communications 41 (2024) 111064

Fig. 12. The atomic structure evolution of specimen B during compression. (a) Specimen B0, (b) specimen B1, (c) specimen B2, (d) specimen B3.

of the compressive stress-strain curve in Fig. 6(b) exhibits serration flow proportion decreases. This is due to the fact that CSRO makes the atomic
behaviors. During plastic deformation, the BCC-FCC phase transition arrangement in models more tightly ordered, which hinders lattice
occurs at the FCC/BCC phase interface, which increases dislocation glide distortion during compression and inhibits the generation of amorphous
space in the FCC phase, causing the plastic flow segment of the atoms. Comparing Fig. 13(a) and (b) found that the amorphous atom
compressive stress-strain curve in Fig. 6(b) to exhibit a slowly declining proportion in specimen A is higher than that in specimen B during
trend. The compressive deformation results in lattice distortion of compression. Compared with specimen B, the atomic potential energy of
specimen B, thus amorphous atoms in specimen B increase during specimen A is higher. Therefore, the atoms in specimen A are more
deformation. active and more likely to deviate from initial positions during
In summary, for specimen B, during compression, Shockley dislo­ compression, resulting in lattice distortion and transforming into
cations firstly nucleate from the FCC/BCC phase interface and glide in amorphous atoms.
the FCC phase to form SFs, causing high stress to decline sharply within a
small strain range, and specimen B yields. After yielding, specimen B 3.5. Phase transformation mechanisms in deformation processes
begins to deform plastically. During plastic deformation, Shockley dis­
locations continue to glide in the FCC phase to form or degenerate SFs. The obvious BCC-HCP phase transition occurs in the BCC phase of
The BCC-FCC phase transition occurs at the FCC/BCC phase interface, specimen A during stretching, and Fig. 14 reveals the BCC-HCP phase
which increases dislocation glide space in the FCC phase, causing a transition mechanism. The tensile load along the Y direction makes the
slowly declining trend in the plastic deformation segment of the atoms within the (110) crystal face in the BCC phase contract along the X
compressive stress-strain curve. direction, resulting in the bond length between atoms A1 and A2
During compression, specimen A and B behave the same yield changing from 3.16 Å to 2.54 Å, the angle between A0A1 and A0A2
mechanism, namely Shockley dislocations nucleate from the FCC/BCC changing from the initial 70.5◦ to 60◦ , and the A-layer atoms forming a
phase interface and glide along the {111} crystal face in the FCC phase hexagon. The B-layer atoms move up a small distance in the Z direction,
to form SFs. After yielding, the deformation enters the plastic defor­ and the A-layer atoms form the hexagonal close-packed structure with
mation stage. Shockley dislocations continue to glide in the FCC phase the B-layer atoms. Finally, the lattice size is adjusted, the (110) crystal
resulting in the formation and degradation of SFs, and the stress is face of the BCC phase transforms into the (0001) crystal face of the HCP
released. After SFs degenerating, the defect structure in specimen A and phase, and the BCC-HCP phase transition occurs in specimen A.
B, and the stress level is low, which is not sufficient to drive new The BCC-FCC phase transition occurs at the FCC/BCC phase interface
dislocation nucleation. Therefore, the flow stress rises to generate new of specimen A during compression, which satisfies the N-W orientation
dislocations in specimen A and B to coordinate plastic deformation. relationship, as shown in Fig. 15(a). Fig. 15(b-c) present the BCC-FCC
When Shockley dislocations glide to the FCC/BCC phase interface in the phase transition mechanism. During compression, the atoms within
FCC phase, dislocation motion is hindered by the FCC/BCC phase the (110) crystal face in the BCC phase are firstly sheared along the
interface, which causes dislocation annihilation or pileup at the FCC/ [110] crystal orientation. The shear deformation changes the atom
BCC phase interface, resulting in elevated flow stress. The above two stacking sequence of the (110) crystal face in the BCC phase from
reasons make the plastic flow segment of compressive stress-strain "ABABAB…" to "ABCABC…". Subsequently, atoms A, B and atoms C, D
curves of specimen A and B behave serration flow phenomenon. The
move short distances along the [110] crystal orientation in the opposite
BCC-FCC phase transition occurs at the FCC/BCC phase interface, the
direction, the bond length between atoms A and D increases from 4.06 Å
phase transition in specimen A satisfies the N-W orientation relation­
to 4.51 Å, the bond length between atoms B and C increases from 4.39 Å
ship, while that in specimen B satisfies the K-S orientation relationship.
to 4.41 Å, and the angle between OA and OB changes from the initial
In specimen A, the FCC atoms generated by phase transition are unable
70.5◦ to 60◦ . Finally, the lattice size is adjusted, the (110) crystal face of
to remain stable, and lattice distortion caused by compressive defor­
the BCC phase transforms into the (111) crystal face of the FCC phase. In
mation makes it eventually transform into amorphous atoms gathering
summary, the BCC-FCC phase transition at the FCC/BCC phase interface
at the FCC/BCC phase interface. In specimen B, the BCC-FCC phase
in specimen A during compression satisfies the N-W orientation rela­
transition increases dislocation glide space in the FCC phase, causing a
tionship, namely (110)BCC//(111)FCC, [110]BCC //[1 1 2]FCC.
slowly declining trend in the plastic deformation segment of the
For specimen B, the BCC-FCC phase transition also occurs at the FCC/
compressive stress-strain curve.
BCC phase interface during compression. As shown in Fig. 16(a), the
The proportions of amorphous atoms in specimen A and B are
BCC-FCC phase transition in specimen B satisfies the K-S orientation
compared in Fig. 13. As the CSRO degree increases, the amorphous atom
relationship. Fig. 16(b-c) reveal the BCC-FCC phase transition

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Y. Niu et al. Materials Today Communications 41 (2024) 111064

Fig. 13. The proportions of amorphous atoms in specimen A and B during compression. (a) Specimen A, (b) specimen B.

Fig. 14. The BCC-HCP phase transition mechanism in specimen A during stretching. (a) ε = 0.06, the atomic structure of specimen A3, (b) ε = 0, the (110) crystal
face of the BCC phase, (c) ε = 0.06, the (0001) crystal face of the HCP phase.

Fig. 15. The BCC-FCC phase transition mechanism at the FCC/BCC phase interface in specimen A during compression. (a) ε = − 0.2, the atomic structure of specimen
A3, (b) ε = − 0.078, the (110) crystal face of the BCC phase, (c) ε = − 0.2, the (111) crystal face of the FCC phase.

Fig. 16. The BCC-FCC phase transition mechanism at the FCC/BCC phase interface in specimen B during compression. (a) ε = − 0.2, the atomic structure of specimen
B1, (b) ε = − 0.186, the (011) crystal face of the BCC phase, (c) ε = − 0.19, the (111) crystal face of the FCC phase.

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Y. Niu et al. Materials Today Communications 41 (2024) 111064

mechanism. It can be inferred from the figure that the BCC phase in National Major Scientific Research Instrument Development Project
specimen B transforms into the FCC phase through the following path. [grant number 52227810]; Foundation for Innovative Research Groups
(1) The atoms within the (011) crystal face in the BCC phase are sheared of the National Natural Science Foundation of China [grant number
along the [011] crystal orientation, which changes the atom stacking 52021003].
sequence of the (011) crystal face in the BCC phase from "ABABAB…" to
"ABCABC…". (2) The (011) crystal face is sheared again along the [111] Data availability
crystal orientation, causing the bond length between atoms A and C to
decrease from 2.99 Å to 2.56 Å and the angle between BA and BC change The data that has been used is confidential.
from the initial 70.5◦ to 60◦ . (3) The lattice size is linearly adjusted, the
(011) crystal face of the BCC phase transforms into the (111) crystal face References
of the FCC phase, the BCC-FCC phase transition occurs at the FCC/BCC
phase interface in specimen B. The orientation relationship between the [1] J. -W. Yeh, S. -K. Chen, S. -J. Lin, J. -Y. Gan, T. -S. Chin, T. -T. Shun, C. -H. Tsau, S.
-Y. Chang, Nanostructured high-entropy alloys with multiple principal elements:
FCC phase generated by the phase transition and the BCC parent phase novel alloy design concepts and outcomes, Adv. Eng. Mater. 6 (2004) 299–303,
satisfies K-S orientation relationship, namely (011)BCC//(111)FCC, https://doi.org/10.1002/adem.200300567.
[111]BCC//[101]FCC. [2] J.-W. Yeh, S.-J. Lin, T.-S. Chin, J.-Y. Gan, S.-K. Chen, T.-T. Shun, C.-H. Tsau, S.-
Y. Chou, Formation of simple crystal structures in Cu-Co-Ni-Cr-Al-Fe-Ti-V alloys
with multiprincipal metallic elements, Met. Mater. Trans. A 35 (2004) 2533–2536,
4. Conclusions https://doi.org/10.1007/s11661-006-0234-4.
[3] B. Cantor, I.T.H. Chang, P. Knight, A.J.B. Vincent, Microstructural development in
equiatomic multicomponent alloys, Mater. Sci. Eng. A 375–377 (2004) 213–218,
In this research, the FCC/BCC dual-phase HEA atomic models were https://doi.org/10.1016/j.msea.2003.10.257.
constructed, in which the FCC/BCC phase interface satisfying the N-W [4] X.F. Wang, Y. Zhang, Y. Qiao, G.L. Chen, Novel microstructure and properties of
multicomponent CoCrCuFeNiTix alloys, Intermetallics 15 (2007) 357–362, https://
(specimen A) and K-S (specimen B) orientation relationships, and CSRO
doi.org/10.1016/j.intermet.2006.08.005.
was constructed in the models. Subsequently, the models were stretched [5] Y.J. Zhou, Y. Zhang, Y.L. Wang, G.L. Chen, Solid solution alloys of AlCoCrFeNiTix
and compressed to reveal the influence mechanism of CSRO on the with excellent room-temperature mechanical properties, Appl. Phys. Lett. 90
strength and toughness of FCC/BCC dual-phase HEAs. The main con­ (2007) 181904, https://doi.org/10.1063/1.2734517.
[6] J.Y. He, W.H. Liu, H. Wang, Y. Wu, X.J. Liu, T.G. Nieh, Z.P. Lu, Effects of Al
clusions are summarized below. addition on structural evolution and tensile properties of the FeCoNiCrMn high-
entropy alloy system, Acta Mater. 62 (2014) 105–113, https://doi.org/10.1016/j.
(1) In the FCC/BCC dual-phase CoFeNiTi HEA, the Fe-Ti atomic pair actamat.2013.09.037.
[7] C. Huang, Y. Zhang, J. Shen, R. Vilar, Thermal stability and oxidation resistance of
is easy to form CSRO. As the annealing temperature decreases, laser clad TiVCrAlSi high entropy alloy coatings on Ti–6Al–4V alloy, Surf. Coat.
the CSRO degree rises. Technol. 206 (2011) 1389–1395, https://doi.org/10.1016/j.surfcoat.2011.08.063.
(2) Shockley dislocations nucleate from the FCC/BCC phase interface [8] M.-H. Tsai, J.-W. Yeh, J.-Y. Gan, Diffusion barrier properties of AlMoNbSiTaTiVZr
high-entropy alloy layer between copper and silicon, Thin Solid Films 516 (2008)
and glide in the FCC phase to form SFs, resulting in yielding. 5527–5530, https://doi.org/10.1016/j.tsf.2007.07.109.
CSRO hinders dislocation nucleation and glide in the FCC phase [9] P. Li, A. Wang, C.T. Liu, Composition dependence of structure, physical and
and improves strength and toughness of FCC/BCC dual-phase mechanical properties of FeCoNi(MnAl) x high entropy alloys, Intermetallics 87
(2017) 21–26, https://doi.org/10.1016/j.intermet.2017.04.007.
HEAs by increasing the SFE of the FCC phase and decreasing
[10] H.-P. Chou, Y.-S. Chang, S.-K. Chen, J.-W. Yeh, Microstructure, thermophysical and
the potential energy of the alloy system. electrical properties in AlxCoCrFeNi (0≤x≤2) high-entropy alloys, Mater. Sci. Eng.
(3) During stretching, dislocation glide in the FCC phase and the B 163 (2009) 184–189, https://doi.org/10.1016/j.mseb.2009.05.024.
[11] Y. Zhang, T.T. Zuo, Z. Tang, M.C. Gao, K.A. Dahmen, P.K. Liaw, Z.P. Lu,
BCC-HCP phase transition in the BCC phase have a synergistic
Microstructures and properties of high-entropy alloys, Prog. Mater. Sci. 61 (2014)
effect on the plastic deformation of specimen A, and dislocation 1–93, https://doi.org/10.1016/j.pmatsci.2013.10.001.
glide in the FCC phase plays a major role in the plastic defor­ [12] W. Yang, Y. Liu, S. Pang, P.K. Liaw, T. Zhang, Bio-corrosion behavior and in vitro
mation of specimen B. biocompatibility of equimolar TiZrHfNbTa high-entropy alloy, Intermetallics 124
(2020) 106845, https://doi.org/10.1016/j.intermet.2020.106845.
(4) During compression, dislocation glide in the FCC phase leads to [13] M. Saboktakin Rizi, H. Minouei, B.J. Lee, M.R. Toroghinejad, S.I. Hong, Effects of
the generation and degradation of SFs, and the BCC-FCC phase carbon and molybdenum on the nanostructural evolution and strength/ductility
transition occurs at the FCC/BCC phase interface. The phase trade-off in Fe40Mn40Co10Cr10 high-entropy alloys, J. Alloy. Compd. 911 (2022)
165108, https://doi.org/10.1016/j.jallcom.2022.165108.
transition in specimen A satisfies the N-W orientation relation­ [14] P. Shi, W. Ren, T. Zheng, Z. Ren, X. Hou, J. Peng, P. Hu, Y. Gao, Y. Zhong, P.
ship, and the phase transition in specimen B satisfies the K-S K. Liaw, Enhanced strength–ductility synergy in ultrafine-grained eutectic high-
orientation relationship. entropy alloys by inheriting microstructural lamellae, Nat. Commun. 10 (2019)
489, https://doi.org/10.1038/s41467-019-08460-2.
[15] B. Ding, H.Y. Song, M.R. An, M.X. Xiao, Y.L. Li, Atomistic simulations of
CRediT authorship contribution statement deformation mechanism of fcc/bcc dual-phase high-entropy alloy multilayers,
J. Appl. Phys. 130 (2021) 244301, https://doi.org/10.1063/5.0070470.
[16] S.H. Shim, H. Pouraliakbar, H. Minouei, M.S. Rizi, V. Fallah, Y.-S. Na, J.H. Han, S.
Shunbo Wang: Visualization. Hongwei Zhao: Supervision, Project I. Hong, Characterization of the microscale/nanoscale hierarchical microstructure
administration. Zhijie Zhang: Writing – review & editing. Yihan Niu: of an as-cast CrMnFeNiCu high-entropy alloy with promising mechanical
Writing – original draft, Software, Methodology, Conceptualization. Bo properties, J. Alloy. Compd. 954 (2023) 170091, https://doi.org/10.1016/j.
jallcom.2023.170091.
Zhu: Investigation. Dan Zhao: Validation, Conceptualization. [17] Y. Zhu, X. Wu, Perspective on hetero-deformation induced (HDI) hardening and
back stress, Mater. Res. Lett. 7 (2019) 393–398, https://doi.org/10.1080/
21663831.2019.1616331.
Declaration of Competing Interest [18] Y. Guo, H. Su, P. Yang, Z. Shen, D. Zhao, Y. Zhao, Y. Liu, H. Zhou, New insight into
tailorable eutectic high entropy alloys with remarkable strength–ductility synergy
The authors declare that they have no known competing financial and ample shaping freedom fabricated using laser powder bed fusion, Addit.
Manuf. 60 (2022) 103257, https://doi.org/10.1016/j.addma.2022.103257.
interests or personal relationships that could have appeared to influence [19] Z. Ye, C. Li, M. Zheng, X. Zhang, X. Yang, Q. Wang, J. Gu, Realizing superior
the work reported in this paper. strength-ductility combination in dual-phase AlFeCoNiV high-entropy alloy
through composition and microstructure design, Mater. Res. Lett. 10 (2022)
736–743, https://doi.org/10.1080/21663831.2022.2093140.
Acknowledgements [20] J. Li, Q. Fang, B. Liu, Y. Liu, Transformation induced softening and plasticity in
high entropy alloys, Acta Mater. 147 (2018) 35–41, https://doi.org/10.1016/j.
This research was supported by High Performance Computing Center actamat.2018.01.002.
[21] Y. Qi, H. Xu, T. He, M. Feng, Effect of crystallographic orientation on mechanical
of Jilin University, China. This research was funded by National Science properties of single-crystal CoCrFeMnNi high-entropy alloy, Mater. Sci. Eng. A 814
Fund for Distinguished Young Scholars [grant number 51925504]; (2021) 141196, https://doi.org/10.1016/j.msea.2021.141196.

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Y. Niu et al. Materials Today Communications 41 (2024) 111064

[22] J. Li, L. Dong, X. Dong, W. Zhao, J. Liu, J. Xiong, C. Xu, Study on wear behavior of [41] G. Kurdjumow, G. Sachs, Over the mechanisms of steel hardening, Z. Phys. 64
FeNiCrCoCu high entropy alloy coating on Cu substrate based on molecular (1930) 325–343, https://doi.org/10.1007/BF01397346.
dynamics, Appl. Surf. Sci. 570 (2021) 151236, https://doi.org/10.1016/j. [42] S.J. Wang, H. Wang, K. Du, W. Zhang, M.L. Sui, S.X. Mao, Deformation-induced
apsusc.2021.151236. structural transition in body-centred cubic molybdenum, Nat. Commun. 5 (2014)
[23] B. Zhu, D. Zhao, Y. Niu, Z. Zhang, H. Zhao, Atomic study on the deformation 3433, https://doi.org/10.1038/ncomms4433.
behavior of nanotwinned CoCrCuFeNi high entropy alloy during nanoscratching, [43] J. Wang, S. Niu, T. Guo, H. Kou, J. Li, The FCC to BCC phase transformation
J. Mater. Res. Technol. 25 (2023) 4020–4035, https://doi.org/10.1016/j. kinetics in an Al0.5CoCrFeNi high entropy alloy, J. Alloy. Compd. 710 (2017)
jmrt.2023.06.166. 144–150, https://doi.org/10.1016/j.jallcom.2017.03.249.
[24] A. Fantin, G.O. Lepore, A.M. Manzoni, S. Kasatikov, T. Scherb, T. Huthwelker, [44] E. Antillon, C. Woodward, S.I. Rao, B. Akdim, T.A. Parthasarathy, Chemical short
F. d’Acapito, G. Schumacher, Short-range chemical order and local lattice range order strengthening in a model FCC high entropy alloy, Acta Mater. 190
distortion in a compositionally complex alloy, Acta Mater. 193 (2020) 329–337, (2020) 29–42, https://doi.org/10.1016/j.actamat.2020.02.041.
https://doi.org/10.1016/j.actamat.2020.04.034. [45] E. Antillon, C. Woodward, S.I. Rao, B. Akdim, Chemical short range order
[25] L.J. Santodonato, Y. Zhang, M. Feygenson, C.M. Parish, M.C. Gao, R.J.K. Weber, J. strengthening in BCC complex concentrated alloys, Acta Mater. 215 (2021)
C. Neuefeind, Z. Tang, P.K. Liaw, Deviation from high-entropy configurations in 117012, https://doi.org/10.1016/j.actamat.2021.117012.
the atomic distributions of a multi-principal-element alloy, Nat. Commun. 6 (2015) [46] N. Metropolis, A.W. Rosenbluth, M.N. Rosenbluth, Equation of state calculations by
5964, https://doi.org/10.1038/ncomms6964. fast computing machines, J. Chem. Phys. 21 (1953) 1087–1092, https://doi.org/
[26] B. Zhu, D. Zhao, Y. Niu, Z. Zhang, H. Zhao, The short-range ordering and atomic 10.1063/1.1699114.
segregation in various phases of high-entropy alloy during the solidification [47] X.W. Zhou, H.N.G. Wadley, R.A. Johnson, D.J. Larson, N. Tabat, A. Cerezo, A.
process, Mater. Des. 234 (2023) 112290, https://doi.org/10.1016/j. K. Petford-Long, G.D.W. Smith, P.H. Clifton, R.L. Martens, T.F. Kelly, Atomic scale
matdes.2023.112290. structure of sputtered metal multilayers, Acta Mater. 49 (2001) 4005–4015,
[27] Y. Wu, F. Zhang, X. Yuan, H. Huang, X. Wen, Y. Wang, M. Zhang, H. Wu, X. Liu, https://doi.org/10.1016/S1359-6454(01)00287-7.
H. Wang, S. Jiang, Z. Lu, Short-range ordering and its effects on mechanical [48] X.W. Zhou, R.A. Johnson, H.N.G. Wadley, Misfit-energy-increasing dislocations in
properties of high-entropy alloys, J. Mater. Sci. Technol. 62 (2021) 214–220, vapor-deposited CoFe/NiFe multilayers, Phys. Rev. B 69 (2004) 144113, https://
https://doi.org/10.1016/j.jmst.2020.06.018. doi.org/10.1103/PhysRevB.69.144113.
[28] Y. Zhao, J.-M. Park, J. Jang, U. Ramamurty, Bimodality of incipient plastic strength [49] S.I. Rao, C. Woodward, T.A. Parthasarathy, O. Senkov, Atomistic simulations of
in face-centered cubic high-entropy alloys, Acta Mater. 202 (2021) 124–134, dislocation behavior in a model FCC multicomponent concentrated solid solution
https://doi.org/10.1016/j.actamat.2020.10.066. alloy, Acta Mater. 134 (2017) 188–194, https://doi.org/10.1016/j.
[29] S. Yin, Y. Zuo, A. Abu-Odeh, H. Zheng, X.-G. Li, J. Ding, S.P. Ong, M. Asta, R. actamat.2017.05.071.
O. Ritchie, Atomistic simulations of dislocation mobility in refractory high-entropy [50] S.F. Liu, Y. Wu, H.T. Wang, J.Y. He, J.B. Liu, C.X. Chen, X.J. Liu, H. Wang, Z.P. Lu,
alloys and the effect of chemical short-range order, Nat. Commun. 12 (2021) 4873, Stacking fault energy of face-centered-cubic high entropy alloys, Intermetallics 93
https://doi.org/10.1038/s41467-021-25134-0. (2018) 269–273, https://doi.org/10.1016/j.intermet.2017.10.004.
[30] W.-R. Jian, Z. Xie, S. Xu, Y. Su, X. Yao, I.J. Beyerlein, Effects of lattice distortion [51] A.P. Thompson, H.M. Aktulga, R. Berger, D.S. Bolintineanu, W.M. Brown, P.S.
and chemical short-range order on the mechanisms of deformation in medium Crozier, P.J. In ’T Veld, A. Kohlmeyer, S.G. Moore, T.D. Nguyen, R. Shan, M.J.
entropy alloy CoCrNi, Acta Mater. 199 (2020) 352–369, https://doi.org/10.1016/ Stevens, J. Tranchida, C. Trott, S.J. Plimpton, LAMMPS - a flexible simulation tool
j.actamat.2020.08.044. for particle-based materials modeling at the atomic, meso, and continuum scales,
[31] Q. Ding, Y. Zhang, X. Chen, X. Fu, D. Chen, S. Chen, L. Gu, F. Wei, H. Bei, Y. Gao, Computer Physics Communications 271 (2022) 108171. http://doi.org/10.1016/j.
M. Wen, J. Li, Z. Zhang, T. Zhu, R.O. Ritchie, Q. Yu, Tuning element distribution, cpc.2021.108171.
structure and properties by composition in high-entropy alloys, Nature 574 (2019) [52] A. Stukowski, Structure identification methods for atomistic simulations of
223–227, https://doi.org/10.1038/s41586-019-1617-1. crystalline materials, Model. Simul. Mater. Sci. Eng. 20 (2012) 045021, https://
[32] S. Chen, Z.H. Aitken, S. Pattamatta, Z. Wu, Z.G. Yu, D.J. Srolovitz, P.K. Liaw, Y.- doi.org/10.1088/0965-0393/20/4/045021.
W. Zhang, Simultaneously enhancing the ultimate strength and ductility of high- [53] A. Stukowski, K. Albe, Extracting dislocations and non-dislocation crystal defects
entropy alloys via short-range ordering, Nat. Commun. 12 (2021) 4953, https:// from atomistic simulation data, Model. Simul. Mater. Sci. Eng. 18 (2010) 085001,
doi.org/10.1038/s41467-021-25264-5. https://doi.org/10.1088/0965-0393/18/8/085001.
[33] E. Antillon, C. Woodward, S.I. Rao, B. Akdim, T.A. Parthasarathy, Chemical short [54] A. Stukowski, Visualization and analysis of atomistic simulation data with
range order strengthening in a model FCC high entropy alloy, Acta Mater. 190 OVITO–the Open Visualization Tool, Model. Simul. Mater. Sci. Eng. 18 (2010)
(2020) 29–42, https://doi.org/10.1016/j.actamat.2020.02.041. 015012, https://doi.org/10.1088/0965-0393/18/1/015012.
[34] E. Antillon, C. Woodward, S.I. Rao, B. Akdim, Chemical short range order [55] J.M. Cowley, X-ray measurement of order in single crystals of Cu3Au, J. Appl.
strengthening in BCC complex concentrated alloys, Acta Mater. 215 (2021) Phys. 21 (1950) 24–30, https://doi.org/10.1063/1.1699415.
117012, https://doi.org/10.1016/j.actamat.2021.117012. [56] J.M. Cowley, An approximate theory of order in alloys, Phys. Rev. 77 (1950)
[35] Y. Niu, D. Zhao, B. Zhu, S. Wang, Z. Wang, H. Zhao, Investigations on the role of 669–675, https://doi.org/10.1103/PhysRev.77.669.
chemical short-range order in the tensile deformation of FCC [57] D. De Fontaine, The number of independent pair-correlation functions in
Co30Fe16.67Ni36.67Ti16.67 high-entropy alloys via Monte Carlo and molecular multicomponent systems, J. Appl. Crystallogr 4 (1971) 15–19, https://doi.org/
dynamics hybrid simulations, Comput. Mater. Sci. 215 (2022) 111787, https://doi. 10.1107/S0021889871006174.
org/10.1016/j.commatsci.2022.111787. [58] W.-R. Jian, Z. Xie, S. Xu, Y. Su, X. Yao, I.J. Beyerlein, Effects of lattice distortion
[36] S.I. Rao, C. Woodward, T.A. Parthasarathy, O. Senkov, Atomistic simulations of and chemical short-range order on the mechanisms of deformation in medium
dislocation behavior in a model FCC multicomponent concentrated solid solution entropy alloy CoCrNi, Acta Mater. 199 (2020) 352–369, https://doi.org/10.1016/
alloy, Acta Mater. 134 (2017) 188–194, https://doi.org/10.1016/j. j.actamat.2020.08.044.
actamat.2017.05.071. [59] Y. Niu, D. Zhao, B. Zhu, S. Wang, Z. Wang, H. Zhao, Molecular dynamics
[37] S.I. Rao, C. Varvenne, C. Woodward, T.A. Parthasarathy, D. Miracle, O.N. Senkov, investigations of the size effects on mechanical properties and deformation
W.A. Curtin, Atomistic simulations of dislocations in a model BCC multicomponent mechanism of amorphous and monocrystalline composite AlFeNiCrCu high-
concentrated solid solution alloy, Acta Mater. 125 (2017) 311–320, https://doi. entropy alloy nanowires, Nanotechnology 33 (2022) 105705, https://doi.org/
org/10.1016/j.actamat.2016.12.011. 10.1088/1361-6528/ac2e79.
[38] Z. Nishiyama, X-Ray investigation of the mechanism of the transformation from [60] Y. Niu, D. Zhao, B. Zhu, S. Wang, Z. Wang, H. Zhao, Atomic investigations on the
face-centred cubic lattice to body-centred cubic, Sci. Rep. Tohoku Univ. 23 (1934) tension–compression asymmetry of Al x FeNiCrCu (x = 0.5, 1.0, 1.5, 2.0) high-
638. entropy alloy nanowires, Nanotechnology 33 (2022) 415703, https://doi.org/
[39] B. Wang, H.M. Urbassek, Phase transitions in an Fe system containing a bcc/fcc 10.1088/1361-6528/ac74ce.
phase boundary: an atomistic study, Phys. Rev. B 87 (2013) 104108, https://doi. [61] M.S. Rizi, H. Minouei, B.J. Lee, H. Pouraliakbar, M.R. Toroghinejad, S.I. Hong,
org/10.1103/PhysRevB.87.104108. Hierarchically activated deformation mechanisms to form ultra-fine grain
[40] B. Wang, H.M. Urbassek, Molecular dynamics study of the α–γ phase transition in microstructure in carbon containing FeMnCoCr twinning induced plasticity high
Fe induced by shear deformation, Acta Mater. 61 (2013) 5979–5987, https://doi. entropy alloy, Mater. Sci. Eng. A 824 (2021) 141803, https://doi.org/10.1016/j.
org/10.1016/j.actamat.2013.05.045. msea.2021.141803.

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