FeCoNiCuSi x B1 - x 高熵合金力学性能的优化和高压强化机制

doi:10.11901/1005.3093.2025.262

材料研究学报

2026, Vol. 40

Issue (7): 481-496 DOI: 10.11901/1005.3093.2025.262

研究论文

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FeCoNiCuSi _x B_{1 -}_x 高熵合金力学性能的优化和高压强化机制

包方玄¹^,², 宫明龙¹^,²(

), 刘恩瑞¹^,², 刘凤芳², 白静¹^,², 高秋志¹^,²

^1.东北大学材料科学与工程学院沈阳 110819
^2.东北大学秦皇岛分校资源与材料学院秦皇岛 066004

Optimization of Mechanical Properties and High-pressure Strengthening Mechanism of FeCoNiCuSi _x B_{1 -}_x High Entropy Alloys

BAO Fangxuan¹^,², GONG Minglong¹^,²(

), LIU Enrui¹^,², LIU Fengfang², BAI Jing¹^,², GAO Qiuzhi¹^,²

^1.School of Materials Science and Engineering, Northeastern University, Shenyang 110819, China
^2.School of Resources and Materials, Northeastern University at Qinhuangdao, Qinhuangdao 066004, China

引用本文:

包方玄, 宫明龙, 刘恩瑞, 刘凤芳, 白静, 高秋志. FeCoNiCuSi _x B_{1 -}_x 高熵合金力学性能的优化和高压强化机制[J]. 材料研究学报, 2026, 40(7): 481-496.
Fangxuan BAO, Minglong GONG, Enrui LIU, Fengfang LIU, Jing BAI, Qiuzhi GAO. Optimization of Mechanical Properties and High-pressure Strengthening Mechanism of FeCoNiCuSi _x B_{1 -}_x High Entropy Alloys[J]. Chinese Journal of Materials Research, 2026, 40(7): 481-496.

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摘要:

应用第一性原理计算研究了Si含量和压力影响FeCoNiCuSi _x B_{1 -}_x (x = 0, 0.25, 0.5, 0.75, 1)高熵合金的相结构和力学性能的机制。基于高熵合金多主元成相准则计算相关参数，评估了结构稳定性。结果表明：这种合金具有FCC固溶体和金属间化合物多相结构；随着Si含量的提高FeCoNiCuSi _x B_{1 -}_x 高熵合金的晶格常数增大而密度降低、弹性模量(B, G, E)减小，B/G和泊松比先减小后增大，表明高Si含量能够改善合金的韧性，并降低脆断的倾向；对生成热的分析结果表明，Si元素能提高这种合金的热力学和体系稳定性。在高压(0~100 GPa)下FeCoNiCuSi_0.5B_0.5高熵合金的晶格常数减小和密度提高、变形抗力增大且压力诱导各向异性减弱并趋于各向同性，屈服强度随着压力的提高而提高，且其综合力学性能优异。

关键词 ：金属材料, 高熵合金, 第一性原理, 压力, 晶体结构, 力学性能

Abstract：

First-principles calculations were used to investigate the effects of Si content and pressure on the phase structures and mechanical properties of FeCoNiCuSi _x B_{1 -}_x (x = 0, 0.25, 0.5, 0.75, 1) high entropy alloys. Structural stability was evaluated by calculating relevant parameters based on the multicomponent phase formation criteria for high entropy alloys. The results show that the alloys exhibit a multiphase structure consisting of an FCC solid solution and intermetallic compounds. With increasing Si content, the FeCoNiCuSi _x B_{1 -}_x high entropy alloys exhibit increased lattice constants, decreased density, and reduced elastic moduli (B, G, and E). The B/G ratio and Poisson's ratio initially decrease and then increase, indicating that the ductility initially decreases and subsequently improves with increasing Si content, while high Si contents reduce the tendency toward brittle fracture. Heat of formation analysis reveals that Si enhances the thermodynamic stability of the alloy system. Under pressures ranging from 0 to 100 GPa, FeCoNiCuSi_0.5B_0.5 high entropy alloy exhibits a reduced lattice constant, increased density, enhanced deformation resistance, and weakened pressure-induced elastic anisotropy approaching isotropic behavior. The yield strength increases with increasing pressure, and the alloy exhibits excellent comprehensive mechanical properties.

Key words： metallic materials high entropy alloy first-principles pressure crystal structure mechanical properties

收稿日期: 2025-08-28

ZTFLH:

TG139

基金资助:国家自然科学基金(52471004)

通讯作者: 宫明龙，副教授，gongminglong@qhd.neu.edu.cn，研究方向为高熵合金

Corresponding author: GONG Minglong, Tel: 15230357760, E-mail: gongminglong@qhd.neu.edu.cn

作者简介: 包方玄，男，1999年生，硕士

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图1 基于VCA方法构建的FeCoNiCuSi x B1 - x 高熵合金结构模型

表1 FeCoNiCuSi x B1 - x 高熵合金成分设计

图2 FeCoNiCuSi x B1 - x 高熵合金收敛性测试

Alloys	$δ$ / %	$Δ S m i x$ / J·K^-1·mol^-1	$Δ H m i x$ / kJ·mol^-1	$Ω$	$Δ χ$ / %	VEC	$γ$
x = 0	14.89	13.38	-8.64	2.79	6.969	8.2	1.575
x = 0.25	13.05	14.32	-11.38	2.23	6.321	8.25	1.571
x = 0.5	10.84	14.53	-13.84	1.82	5.51	8.3	1.566
x = 0.75	7.97	14.32	-16.02	1.52	4.449	8.35	1.562
x = 1	2.92	13.38	-17.92	1.25	2.871	8.4	1.101

表2 不同Si含量FeCoNiCuSi x B1 - x 高熵合金的相形成判定参数

图3 不同Si含量FeCoNiCuSi x B1 - x 高熵合金的晶格常数和密度

图4 不同Si含量FeCoNiCuSi x B1 - x 高熵合金的基态总能量和生成热

Alloys	$C 11$	Variation / %	$C 12$	Variation / %	$C 44$	Variation / %	$C 11 - C 12$	$C 11 + 2 C 12$
x = 0	1372.9	0	688.2	0	244.6	0	684.7	2749.3
x = 0.25	1302.8	-5.10	647.5	-5.92	236.1	-3.47	655.3	2597.8
x = 0.5	1200	-12.59	589.2	-14.39	229.7	-6.09	610.8	2378.4
x = 0.75	1074.8	-21.71	555.5	-19.28	197.9	-19.09	519.3	2185.8
x = 1	927.9	-32.41	542.4	-21.20	134.7	-44.93	385.5	2012.7

表3 不同Si含量FeCoNiCuSi x B1 - x 高熵合金的弹性常数(Cij, GPa)及其变化幅度(%)

图5 不同Si含量FeCoNiCuSi x B1 - x 高熵合金的弹性模量和位错应变能

Alloys	$B V$ / GPa	$B R$ / GPa	$B H$ / GPa	$G V$ / GPa	$G R$ / GPa	$G H$ / GPa
x = 0	916.4	916.4	916.4	283.7	276.1	279.9
x = 0.25	866	866	866	272.7	265.8	269.2
x = 0.5	792.8	792.8	792.8	260	255	257.5
x = 0.75	728.6	728.6	728.6	222.6	218.7	220.6
x = 1	670.9	670.9	670.9	157.9	153.1	155.5

表4 用VRH近似计算的不同Si含量FeCoNiCuSi x B1 - x 高熵合金的体积模量B和剪切模量G

Alloys	$C 12 - C 44$ / GPa	$ν$	B/G	Hardness / GPa	Yield strength / GPa
x = 0	443.6	0.361	3.27	12.9	4.3
x = 0.25	411.4	0.359	3.22	12.81	4.27
x = 0.5	359.5	0.353	3.08	13.04	4.35
x = 0.75	357.6	0.362	3.3	10.8	3.6
x = 1	407.7	0.392	4.31	6.22	2.07

表5 不同Si含量FeCoNiCuSi x B1 - x 高熵合金的下柯西压强、泊松比ν、B/G、硬度(Tian2012)和屈服强度

Alloys	$A U$	$A G$	$A Z$
x = 0	0.138	0.014	0.714
x = 0.25	0.13	0.013	0.721
x = 0.5	0.098	0.01	0.752
x = 0.75	0.089	0.009	0.762
x = 1	0.157	0.015	0.699

表6 不同Si含量FeCoNiCuSi x B1 - x 高熵合金的各向异性系数(AZ、AG、AU)

图6 不同Si含量FeCoNiCuSi x B1 - x 高熵合金的杨氏模量三维曲面图

图7 不同Si含量FeCoNiCuSi x B1 - x 高熵合金的能量因子K

图8 不同Si含量FeCoNiCuSi x B1 - x 高熵合金的总态密度

图9 FeCoNiCuSi0.5B0.5高熵合金在不同压力下的晶格常数和密度

图10 FeCoNiCuSi0.5B0.5高熵合金在不同压力下的基态总能量和生成热

Pressure / GPa	$C 11$	Variation / %	$C 12$	Variation / %	$C 44$	Variation / %	$C 11 - C 12$	$C 11 + 2 C 12$
0	1200	0	589.2	0	229.7	0	610.8	2378.4
20	1309.3	9.11	657.3	11.56	261.9	14.02	652	2623.9
40	1429.4	19.12	739.2	25.46	293.9	27.95	690.2	2907.8
60	1528.9	27.41	804.8	36.59	324	41.05	724.1	3138.5
80	1647.1	37.26	889.5	50.97	353.4	53.85	757.6	3426.1
100	1742.2	45.18	952.8	61.71	381.9	66.26	789.4	3647.8

表7 FeCoNiCuSi0.5B0.5高熵合金在不同压力下的弹性常数(Cij, GPa)及其变化幅度(%)

图11 FeCoNiCuSi0.5B0.5高熵合金在不同压力下的弹性模量和及位错应变能

Pressure / GPa	$B V$ / GPa	$B R$ / GPa	$B H$ / GPa	$G V$ / GPa	$G R$ / GPa	$G H$ / GPa
0	792.8	792.8	792.8	260	255	257.5
20	874.6	874.6	874.6	287.6	284.3	285.9
40	969.3	969.3	969.3	314.4	312.4	313.4
60	1046.2	1046.2	1046.2	339.2	338.2	338.7
80	1142.0	1142.0	1142.0	363.6	363.1	363.4
100	1215.9	1215.9	1215.9	387	386.9	387

表8 FeCoNiCuSi0.5B0.5高熵合金在不同压力下VRH近似计算出的体积模量B和剪切模量G

Pressure / GPa	$C 12 - C 44$ / GPa	$ν$	B/G	Hardness / GPa	Yield strength / GPa
0	359.5	0.3535	3.079	13.04	4.35
20	395.35	0.3526	3.059	14.15	4.72
40	445.32	0.3541	3.093	14.91	4.97
60	480.83	0.3539	3.089	15.78	5.26
80	536.07	0.3562	3.143	16.26	5.42
100	570.91	0.3561	3.142	17	5.67

表9 FeCoNiCuSi0.5B0.5高熵合金在不同压力下的柯西压强、泊松比ν、B/G、硬度(Tian2012)和屈服强度

Pressure / GPa	$A U$	$A G$	$A Z$
0	0.098	0.0097	0.7521
20	0.058	0.0057	0.8034
40	0.031	0.0031	0.8514
60	0.015	0.0015	0.8950
80	0.0058	0.00057	0.9330
100	0.00131	0.00013	0.9674

表10 FeCoNiCuSi0.5B0.5高熵合金在不同压力下的各向异性系数(AU、AG、AZ)

图12 FeCoNiCuSi0.5B0.5高熵合金在不同压力下的杨氏模量三维曲面图

图13 FeCoNiCuSi0.5B0.5高熵合金在不同压力下的能量因子K

图14 FeCoNiCuSi0.5B0.5高熵合金在不同压力下的总态密度

[1]	Yeh J W, Chen S K, Lin S J, et al. Nanostructured high‐entropy alloys with multiple principal elements: novel alloy design concepts and outcomes [J]. Adv. Eng. Mater., 2004, 6: 299 doi: 10.1002/adem.v6:5
[2]	Cantor B, Chang I T H, Knight P, et al. Microstructural development in equiatomic multicomponent alloys [J]. Mater. Sci. Eng., 2004, 375-377A: 213
[3]	Kang B, Lee J, Ryu H J, et al. Ultra-high strength WNbMoTaV high-entropy alloys with fine grain structure fabricated by powder metallurgical process [J]. Mater. Sci. Eng., 2018, 712A: 616
[4]	Cheng H, Chen W, Liu X Q, et al. Effect of Ti and C additions on the microstructure and mechanical properties of the FeCoCrNiMn high-entropy alloy [J]. Mater. Sci. Eng., 2018, 719A: 192
[5]	Arun S, Radhika N, Saleh B. Effect of additional alloying elements on microstructure and properties of AlCoCrFeNi high entropy alloy system: a comprehensive review [J]. Met. Mater. Int., 2025, 31(2): 285 doi: 10.1007/s12540-024-01752-3
[6]	Li G, Wen Y, Yu Z M, et al. Effect of Al content on properties of CrFeNiAl _x Si high entropy alloy [J]. Chin. J. Mater. Res., 2021, 35: 712
[6]	李刚, 温影, 于中民等. Al含量对CrFeNiAl _x Si系高熵合金性能的影响 [J]. 材料研究学报, 2021, 35: 712
[7]	Liu Q, Wang X Y, Huang Y B, et al. Effect of molybdenum content on microstructure and corrosion resistance of CoCrFeNiMo high entropy alloy [J]. Chin. J. Mater. Res., 2020, 34: 868 doi: 10.11901/1005.3093.2020.269
[7]	刘谦, 王昕阳, 黄燕滨等. Mo含量对CoCrFeNiMo高熵合金组织及耐蚀性能的影响 [J]. 材料研究学报, 2020, 34: 868
[8]	Tian Z G, Li X M, Qin Z, et al. Microstructure and wear resistance of CoCrFeNiTi _x high entropy alloy coating [J]. Chin. J. Mater. Res., 2023, 37: 219
[8]	田志刚, 李新梅, 秦忠等. CoCrFeNiTi _x 高熵合金涂层的显微组织和耐磨性能 [J]. 材料研究学报, 2023, 37: 219 doi: 10.11901/1005.3093.2021.428
[9]	Ham G S, Kim Y K, Na Y S, et al. Effect of Ti addition on the microstructure and high-temperature oxidation property of AlCoCrFeNi high-entropy alloy [J]. Met. Mater. Int., 2021, 27(1): 156 doi: 10.1007/s12540-020-00708-7
[10]	Chen J, Niu P Y, Liu Y Z, et al. Effect of Zr content on microstructure and mechanical properties of AlCoCrFeNi high entropy alloy [J]. Mater. Des., 2016, 94: 39 doi: 10.1016/j.matdes.2016.01.033
[11]	Munitz A, Kaufman M J, Nahmany M, et al. Microstructure and mechanical properties of heat treated Al_1.25CoCrCuFeNi high entropy alloys [J]. Mater. Sci. Eng., 2018, 714A: 146
[12]	Hassan M A, Yehia H M, Mohamed A S A, et al. Effect of copper addition on the AlCoCrFeNi high entropy alloys properties via the electroless plating and powder metallurgy technique [J]. Crystals, 2021, 11(5): 540 doi: 10.3390/cryst11050540
[13]	Yu Y, Shi P Y, Feng K, et al. Effects of Ti and Cu on the microstructure evolution of AlCoCrFeNi high-entropy alloy during heat treatment [J]. Acta Metall. Sin. (Engl. Lett.), 2020, 33(8): 1077 doi: 10.1007/s40195-020-01002-6
[14]	Oh M C, Sharma A, Lee H, et al. Phase separation and mechanical behavior of AlCoCrFeNi-X (X = Cu, Mn, Ti) high entropy alloys processed via powder metallurgy [J]. Intermetallics, 2021, 139: 107369 doi: 10.1016/j.intermet.2021.107369
[15]	Gao Y, Chong K, Liu C, et al. The improvement of room temperature plasticity of refractory high entropy alloy based on different first principles calculation models and experiment verification [J]. J. Mater. Res. Technol., 2023, 26: 3917 doi: 10.1016/j.jmrt.2023.08.149
[16]	Wu Y N, Han C X, Liu R, et al. First-principles calculations and experimental studies of phase structure and mechanical stability of Al _x CoCrFeNi series high-entropy alloys [J]. Chin. J. Rare Met., 2024, 48: 671
[16]	吴亚楠, 韩春霞, 刘瑞等. Al _x CoCrFeNi系高熵合金物相结构及力学稳定性第一性原理计算和试验研究 [J]. 稀有金属, 2024, 48: 671
[17]	Jiang H L, Hu Z F, Song C Y, et al. First principal study of TiZrHfNbSc _x refractory high entropy alloys with different Sc content [J]. Chin. J. Rare Met., 2022, 46: 1383
[17]	江洪林, 胡志方, 宋春燕等. 第一性原理计算Sc含量对TiZrHfNbSc _x 难熔高熵合金性能的影响 [J]. 稀有金属, 2022, 46: 1383
[18]	Li Y, Yang Z, Duan H B, et al. Effects of V on microstructure and properties of Al_0.4Co_0.5V _x FeNi high-entropy alloys: first-principles study [J]. Rare Met. Mater. Eng., 2024, 53: 95
[18]	李远, 杨忠, 段洪波等. 基于第一性原理计算V元素对高熵合金Al_0.4Co_0.5V _x FeNi的组织及性能影响 [J]. 稀有金属材料与工程, 2024, 53: 95
[19]	Kumar A, Dhekne P, Swarnakar A K, et al. Analysis of Si addition on phase formation in AlCoCrCuFeNiSi_x high entropy alloys [J]. Mater. Lett., 2017, 188: 73 doi: 10.1016/j.matlet.2016.10.099
[20]	Kumar A, Dhekne P, Swarnakar A K, et al. Phase evolution of CoCrCuFeNiSi _x high-entropy alloys prepared by mechanical alloying and spark plasma sintering [J]. Mater. Res. Express, 2019, 6(2): 026532
[21]	Lee H, Sharma A, Ahn B. Exploring strengthening mechanism of FeCoNiAl high-entropy alloy by non-metallic silicon addition produced via powder metallurgy [J]. J. Alloy. Compd., 2023, 947: 169545 doi: 10.1016/j.jallcom.2023.169545
[22]	Hou L L, Liang X Y, Yao Y H, et al. Effect of B content on microstructure and mechanical properties of FeCrCoNiMn high-entropy alloy [J]. Rare Met. Mater. Eng., 2018, 47: 3203
[22]	侯丽丽, 梁霄羽, 要玉宏等. B含量对FeCrCoNiMn高熵合金组织及力学性能的影响 [J]. 稀有金属材料与工程, 2018, 47: 3203
[23]	Shu F Y, Zhang X B, Wang H P, et al. Research on mechanical properties and corrosion behavior of (Co₃₄Fe₈Cr₂₉Ni₈Si₇)_100- _x B _x high entropy alloy coating [J]. J. Therm. Spray Technol., 2024, 33(5): 1630 doi: 10.1007/s11666-024-01765-9
[24]	Xu Z Q, Ma Z L, Tan Y, et al. Effects of Si additions on microstructures and mechanical properties of VNbTiTaSi _x refractory high-entropy alloys [J]. J. Alloy. Compd., 2022, 900: 163517 doi: 10.1016/j.jallcom.2021.163517
[25]	Qi Y L, Cao T H, Zong H X, et al. Enhancement of strength-ductility balance of heavy Ti and Al alloyed FeCoNiCr high-entropy alloys via boron doping [J]. J. Mater. Sci. Technol., 2021, 75: 154 doi: 10.1016/j.jmst.2020.10.023
[26]	Zhang Z J, Li X M. Wear and corrosion resistance of laser cladding CoCrFeNiSi _x high entropy alloy coating [J]. Chin. J. Mater. Res., 2024, 38: 741
[26]	张泽疆, 李新梅. 激光熔覆CoCrFeNiSi _x 高熵合金涂层的耐磨和耐蚀性能 [J]. 材料研究学报, 2024, 38: 741 doi: 10.11901/1005.3093.2023.562
[27]	Mao J J, Fu T, Pan H C, et al. Kr ions irradiation damage behavior of AlNbMoZrB refractory high-entropy alloy [J]. Chin. J. Mater. Res., 2023, 37: 641 doi: 10.11901/1005.3093.2022.526
[27]	毛建军, 富童, 潘虎成等. AlNbMoZrB系难熔高熵合金的Kr离子辐照损伤行为 [J]. 材料研究学报, 2023, 37: 641 doi: 10.11901/1005.3093.2022.526
[28]	Larkin J M, Mcgaughey A J H. Predicting alloy vibrational mode properties using lattice dynamics calculations, molecular dynamics simulations, and the virtual crystal approximation [J]. J. Appl. Phys., 2013, 114(2): 023507
[29]	Ramer N J, Rappe A M. Application of a new virtual crystal approach for the study of disordered perovskites [J]. J. Phys. Chem. Solids, 2000, 61(2): 315 doi: 10.1016/S0022-3697(99)00300-5
[30]	Winkler B, Pickard C, Milman V. Applicability of a quantum mechanical `virtual crystal approximation' to study Al/Si-disorder [J]. Chem. Phys. Lett., 2002, 362(3-4): 266 doi: 10.1016/S0009-2614(02)01029-1
[31]	Payne M C, Teter M P, Allan D C, et al. Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients [J]. Rev. Mod. Phys., 1992, 64(4): 1045 doi: 10.1103/RevModPhys.64.1045
[32]	Segall M D, Lindan P J D, Probert M J, et al. First-principles simulation: ideas, illustrations and the CASTEP code [J]. J. Phys.: Condens. Matter, 2002, 14(11): 2717 doi: 10.1088/0953-8984/14/11/301
[33]	Perdew J P, Burke K, Ernzerhof M. Generalized gradient approximation made simple [J]. Phys. Rev. Lett., 1996, 77(18): 3865 doi: 10.1103/PhysRevLett.77.3865 pmid: 10062328
[34]	Wang L X, Yao S, Wen B. First-principle studies of AlFe _x TiCrZnCu high entropy alloys with the different mole fractions of Fe [J]. Mater. Rep., 2019, 33: 356
[34]	王兰馨, 姚山, 温斌. 第一性原理计算Fe含量对高熵合金AlFe _x TiCrZnCu力学性能的影响 [J]. 材料导报, 2019, 33: 356
[35]	Paakkari T. A determination of the Debye–Waller temperature factor and the X-ray Debye temperature for Ni, Cr, Fe, Mo and W [J]. Acta Crystallogr., 1974, 30A(1) : 83
[36]	Jong M, Chen W, Angsten T, et al. Charting the complete elastic properties of inorganic crystalline compounds [J]. Sci. Data, 2015, 2(1): 150009 doi: 10.1038/sdata.2015.9
[37]	Wu B Y. Microstructure and mechanical properties of FeNiCoCu system high entropy alloys and their composites [D]. Guangzhou: South China University of Technology, 2017
[37]	吴炳勇. FeNiCoCu系高熵合金及其复合材料的微观组织与力学性能研究 [D]. 广州: 华南理工大学, 2017
[38]	Tsau C H, Lin S X, Fang C H. Microstructures and corrosion behaviors of FeCoNi and CrFeCoNi equimolar alloys [J]. Mater. Chem. Phys., 2017, 186: 534 doi: 10.1016/j.matchemphys.2016.11.033
[39]	Li X J, Sun K, Chen C, et al. Investigation on properties of (Ti/Zr/Hf/Sn/W)NbMoTaV high-entropy alloys using first-principles calculation and analysis method [J]. J. Xi'an Jiaotong Univ., 2022, 56: 180
[39]	李雪洁, 孙琨, 陈诚等. (Ti/Zr/Hf/Sn/W)NbMoTaV高熵合金性能第一性原理计算分析方法 [J]. 西安交通大学学报, 2022, 56: 180
[40]	Chen S Y, Yang X, Dahmen K A, et al. Microstructures and crackling noise of Al _x NbTiMoV high entropy alloys [J]. Entropy, 2014, 16(2): 870 doi: 10.3390/e16020870
[41]	Nutor R K, Cao Q P, Wang X D, et al. Phase selection, lattice distortions, and mechanical properties in high‐entropy alloys [J]. Adv. Eng. Mater., 2020, 22(11): 2000466 doi: 10.1002/adem.v22.11
[42]	Senkov O N, Miller J D, Miracle D B, et al. Accelerated exploration of multi-principal element alloys with solid solution phases [J]. Nat. Commun., 2015, 6(1): 6529 doi: 10.1038/ncomms7529
[43]	Guo S, Ng C, Lu J, et al. Effect of valence electron concentration on stability of fcc or bcc phase in high entropy alloys [J]. J. Appl. Phys., 2011, 109(10): 103505 doi: 10.1063/1.3587228
[44]	Peng C, Zhao Y, Zhang F, et al. First-principles calculations of properties of Ti _x NbMoTaW high entropy alloys [J]. Mater. Rep., 2024, 38: 23040229
[44]	彭超, 赵勇, 张芳等. Ti _x NbMoTaW系高熵合金性能的第一性原理计算 [J]. 材料导报, 2024, 38: 23040229
[45]	Zhang Y, Zhou Y J, Lin J P, et al. Solid-solution phase formation rules for multi-component alloys [J]. Adv. Eng. Mater., 2008, 10(6): 534 doi: 10.1002/adem.v10:6
[46]	Lee C, Chou Y, Kim G, et al. Lattice-distortion-enhanced yield strength in a refractory high-entropy alloy [J]. Adv. Mater., 2020, 32(49): 2004029 doi: 10.1002/adma.v32.49
[47]	Lee C, Song G, Gao M C, et al. Lattice distortion in a strong and ductile refractory high-entropy alloy [J]. Acta Mater., 2018, 160: 158 doi: 10.1016/j.actamat.2018.08.053
[48]	Song H Q, Tian F Y, Hu Q M, et al. Local lattice distortion in high-entropy alloys [J]. Phys. Rev. Mater., 2017, 1(2): 023404
[49]	Fang S S, Xiao X S, Xia L, et al. Relationship between the widths of supercooled liquid regions and bond parameters of Mg-based bulk metallic glasses [J]. J. Non-Cryst. Solids, 2003, 321(1-2): 120 doi: 10.1016/S0022-3093(03)00155-8
[50]	Chen R R, Qin G, Zheng H T, et al. Composition design of high entropy alloys using the valence electron concentration to balance strength and ductility [J]. Acta Mater., 2018, 144: 129 doi: 10.1016/j.actamat.2017.10.058
[51]	Moruzzi V L, Janak J F, Schwarz K. Calculated thermal properties of metals [J]. Phys. Rev., 1988, 37B(2) : 790
[52]	Javdan M, Gheisari K, Reihanian M. (FeCoNi)₇₅Cu_25- _x Si _x high entropy alloys prepared by mechanical alloying and spark plasma sintering: microstructure, deformation behavior and dynamic recrystallization kinetics [J]. Mater. Charact., 2024, 211: 113861 doi: 10.1016/j.matchar.2024.113861
[53]	Li X Q, Schönecker S, Li W, et al. Tensile and shear loading of four fcc high-entropy alloys: a first-principles study [J]. Phys. Rev., 2018, 97B(9) : 094102
[54]	Kang H Y, Yang X H, Sun X Y, et al. Microstructure and properties of CuCrNi _x TiZr high entropy alloys: experiments and first principles calculations [J]. J. Alloy. Compd., 2025, 1010: 177873 doi: 10.1016/j.jallcom.2024.177873
[55]	Shi W H, Chen L, Liang L Q, et al. First-principles calculation of phase stability and elastic properties of Cr _x MoNbTiV refractory high-entropy alloys [J]. AIP Adv., 2023, 13(9): 095222
[56]	Darvishi K R, Wang L. Elastic energy of multi-component solid solutions and strain origins of phase stability in high-entropy alloys [J]. Scripta Mater., 2022, 206: 114226 doi: 10.1016/j.scriptamat.2021.114226
[57]	Chen R, Weng L J, Zhang C B, et al. The influence of site preference on the elastic properties of FCC_CoCrFeNi multi-principal element alloy [J]. J. Alloy. Compd., 2023, 965: 171426 doi: 10.1016/j.jallcom.2023.171426
[58]	Wen J D, Xiao X X, Wang X, et al. First-principles calculation of mechanical properties of Ir-Rh alloy [J]. Precious Met., 2023, 44: 1
[58]	文嘉栋, 肖祥兴, 王献等. Ir-Rh合金力学性能的第一性原理计算 [J]. 贵金属, 2023, 44: 1
[59]	Zhang H, Li X G, Guo G Q, et al. First-principle calculation on mechanical properties of FeAl _x NiCrMn high-entropy alloys [J]. Spec. Cast. Nonferrous Alloy., 2020, 40: 1172
[59]	张辉, 李兴国, 郭古青等. FeAl _x NiCrMn系高熵合金力学性能的第一性原理计算 [J]. 特种铸造及有色合金, 2020, 40: 1172
[60]	Xiao H, Liu Y, Wang K, et al. Effects of Mn content on mechanical properties of FeCoCrNiMn _x (0 ≤ x ≤ 0.3) high-entropy alloys: a first-principles study [J]. Acta Metall. Sin. (Engl. Lett.) 2021, 34(4): 455
[61]	Stavroulakis P, Freeman C L, Patel D, et al. Successful prediction of the elastic properties of multiphase high entropy alloys in the AlTiVCr-Si system through a novel computational approach [J]. Materialia, 2022, 21: 101365 doi: 10.1016/j.mtla.2022.101365
[62]	Anderson O L. A simplified method for calculating the debye temperature from elastic constants [J]. J. Phys. Chem. Solids, 1963, 24(7): 909 doi: 10.1016/0022-3697(63)90067-2
[63]	Chang C, Zhang H, Lai Y, et al. First principles calculation of structural stability and mechanical properties of FeAlNiCrMn high entropy alloy [J]. Mater. Rep., 2022, 36: 62
[63]	常超, 张辉, 来媛等. FeAlNiCrMn高熵合金结构稳定性和力学性能的第一性原理计算 [J]. 材料导报, 2022, 36: 62
[64]	Gao Y, Mao P L, Liu Z, et al. First-principles calculation of electronic structure and mechanical properties of binary phases in Mg-Zn-Y-La alloy [J]. Rare Met. Mater. Eng., 2019, 48(5): 1454
[64]	高岩, 毛萍莉, 刘正等. Mg-Zn-Y-La合金中二元相的电子结构和力学性质的第一性原理计算 [J]. 稀有金属材料与工程, 2019, 48(5): 1454
[65]	Tian Y J, Xu B, Zhao Z S. Microscopic theory of hardness and design of novel superhard crystals [J]. Int. J. Refract. Met. Hard Mater., 2012, 33: 93 doi: 10.1016/j.ijrmhm.2012.02.021
[66]	Ranganathan S I, Murshed M R, Costa L. Heterogeneous anisotro-py index and scaling in two-phase random polycrystals [J]. Acta Mech., 2018, 229(6): 2631 doi: 10.1007/s00707-018-2114-6
[67]	Liao M Q, Liu Y, Cui P C, et al. Modeling of alloying effect on elastic properties in BCC Nb-Ti-V-Zr solid solution: from unary to quaternary [J]. Comput. Mater. Sci., 2020, 172: 109289 doi: 10.1016/j.commatsci.2019.109289
[68]	Song Q G, Qin G S, Yang B B, et al. Impurity concentration effects on the structures, ductile and electronic properties of Zr-doped gamma-TiAl alloys [J]. Acta Phys. Sin., 2016, 65: 046102
[68]	宋庆功, 秦国顺, 杨宝宝等. 杂质浓度对Zr替位掺杂γ-TiAl合金的结构延性和电子性质的影响 [J]. 物理学报, 2016, 65: 046102
[69]	Wu Y N, Zhang Y, Li Z, et al. Prediction of NbTaTiZr-based high-entropy alloys with high strength or ductility: first-principles calculations [J]. J. Mater. Res. Technol., 2024, 30: 8854 doi: 10.1016/j.jmrt.2024.05.253
[70]	Hu Y L, Bai L H, Tong Y G, et al. First-principle calculation investigation of NbMoTaW based refractory high entropy alloys [J]. J. Alloy. Compd., 2020, 827: 153963 doi: 10.1016/j.jallcom.2020.153963
[71]	Tracy C L, Park S, Rittman D R, et al. High pressure synthesis of a hexagonal close-packed phase of the high-entropy alloy CrMnFeCoNi [J]. Nat. Commun., 2017, 8(1): 15634 doi: 10.1038/ncomms15634

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