First-principles study on the structure, fracture toughness, and thermodynamic properties of a new-designed Co30Ni30 Fe20Cr20 high-entropy alloy

被引：7

作者：

Xie, Huiqi ^{[1
]}

Li, Xiaofeng ^{[1
,2
]}

Wang, Xu ^{[1
]}

Fan, Touwen ^{[3
]}

Yi, Denghao ^{[1
,4
]}

Cao, Yuankui ^{[2
]}

Yang, Xiaohui ^{[5
]}

Liu, Bin ^{[2
]}

Bai, Peikang ^{[1
]}

机构：

[1] North Univ China, Sch Mat Sci & Engn, Taiyuan 030051, Peoples R China

[2] Cent South Univ, State Key Lab Powder Met, Changsha 410083, Peoples R China

[3] Res Inst Automobile Parts Technol, Hunan Inst Technol, Hengyang 421002, Peoples R China

[4] Beijing Univ Technol, Inst Laser Engn, Fac Mat & Mfg, Beijing 100124, Peoples R China

[5] Taiyuan Univ Sci & Technol, Instrumental Anal Ctr, Taiyuan 030024, Peoples R China

来源：

JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T | 2022年 / 18卷

基金：

中国国家自然科学基金;

关键词：

High-entropy alloy; First-principles; Special quasi-random structure; Fracture toughness; Quasi-harmonic approximate; MECHANICAL-PROPERTIES; MICROSTRUCTURE; STABILITY; NB; ZR; MO; CO;

D O I：

10.1016/j.jmrt.2022.04.071

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

In this work, the structural stability, fracture toughness, and thermodynamic properties of Co30Ni30Fe20Cr20 high-entropy alloy (HEA) has been investigated by using first-principles calculations combined with special quasi-random structures. The calculated lattice constant of 3.485 A was in good agreement with the experiments, and the obtained formation enthalpy value of -1.17 eV/atom indicated that this particular HEA was stable. The results showed that the Fracture energy of the [111] direction was much lower than the [001] and [110] directions. Therefore, the bond strength of the [111] direction was inferred to be the weakest. Finally, the entropy, internal energy, and specific heat capacity of the Co30Ni30Fe20Cr20 HEA increased with increasing temperature, while the free energy and bulk modulus decreased. Thus, the results obtained in this work could be used for studying and designing high performance CoCrFeNi HEAs. (c) 2022 The Authors. Published by Elsevier B.V.

引用

页码：3971 / 3976

页数：6

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