An initio study of thermodynamic and fracture properties of CrFeCoNiMnx (0≤x≤3) high-entropy alloys

被引:11
作者
Liu, Yu [1 ,3 ]
Liu, Wei [1 ]
Zhou, Qiong-Yu [1 ,2 ]
Liu, Chao [1 ]
Fan, Tou-Wen [1 ]
Wu, Yuan-Zhi [1 ]
Wang, Zhi-Peng [4 ]
Tang, Ping-Ying [5 ]
机构
[1] Hunan Inst Technol, Res Inst Automobile Parts Technol, Hengyang 421002, Peoples R China
[2] Nanchang Inst Technol, Energy & Environm Engn Inst, Nanchang 330044, Jiangxi, Peoples R China
[3] Hunan Univ, Coll Mat Sci & Engn, Changsha 410082, Peoples R China
[4] Hunan Univ, State Key Lab Adv Design & Mfg Vehicle Body, Changsha 410082, Peoples R China
[5] Nanning Normal Univ, Key Lab New Elect Funct Mat Guangxi Coll & Univ, Nanning 530023, Peoples R China
来源
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T | 2022年 / 17卷
基金
中国博士后科学基金; 中国国家自然科学基金;
关键词
High-entropy alloy; First-principles calculations; Thermodynamic property; Formation energy; Electronic entropy; Fracture energy; MECHANICAL-PROPERTIES; MICROSTRUCTURE; EVOLUTION; 1ST-PRINCIPLES; STABILITY; BEHAVIOR;
D O I
10.1016/j.jmrt.2022.01.013
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Thermodynamic and fracture properties of CrFeCoNiMnx (0 <= x <= 3) high-entropy alloys (HEAs) are theoretically investigated by first-principles calculations based on density func-tional theory and quasi-harmonic Debye model, and the atomic disorder of crystal cell is modeled via special quasi-random structure (SQS) approach. In which, alloying element Mn and temperature are used as control variables, and then relevant parameters, e.g., formation energy, vibrational entropy, specific heat capacity, thermal expansion coefficient, and fracture energy, are calculated and discussed. The results reveal that the crystal structure of alloys is thermodynamic stability due to having negative formation energy, and the addition of Mn is more conducive to the formation of solid solution structure of five-element alloys than that of quaternary alloy in the CrFeCoNiMnx (0 <= x <= 3) HEAs. Meanwhile, configuration entropy is positively correlated with formation energy, both of them promote the generation of stable single-phase solid solution of HEAs. Thermionic excitation has a greater effect on the electronic entropy of equiatomic HEAs at high temperature. With increasing Mn content, the crystal structure of alloy is more difficult to expand, and the fracture energy of cell is greater in the [100] [010], and [001] directions, indicating that the strength of interatomic bonding increases gradually with the increase of Mn content for CrFeCoNiMnx (0 <= x <= 3) HEAs. The present results provide a valuable theoretical reference for further study ther-modynamic and fracture properties of CrFeCoNiMnx (0 <= x <= 3) HEAs. (c) 2022 Published by Elsevier B.V.This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).
引用
收藏
页码:498 / 506
页数:9
相关论文
共 50 条
[11]   Thermodynamic Analysis for Microstructure of High-Entropy Alloys [J].
Pi Jinhong ;
Pan Ye .
RARE METAL MATERIALS AND ENGINEERING, 2013, 42 (02) :232-237
[12]   Properties and processing technologies of high-entropy alloys [J].
Yan, Xuehui ;
Zou, Yu ;
Zhang, Yong .
MATERIALS FUTURES, 2022, 1 (02)
[13]   Comparison of tensile properties between the NiFeCoCr high-entropy alloys [J].
Man, Jiale ;
Wu, Baolin ;
Duan, Guosheng ;
Zhang, Lu ;
Liu, Yandong ;
Esling, Claude .
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 2024, 903
[14]   Structure and properties of high-entropy CoCrCuFeNiSn x alloys [J].
Bashev, V. F. ;
Kushnerov, O. I. .
PHYSICS OF METALS AND METALLOGRAPHY, 2014, 115 (07) :692-696
[15]   Microstructure and the Properties of AlFeCoNiCrSn x High-Entropy Alloys [J].
Sun, Z. Y. ;
Zhang, J. ;
Zhu, J. B. ;
Li, J. C. .
ARABIAN JOURNAL FOR SCIENCE AND ENGINEERING, 2014, 39 (11) :8247-8251
[16]   Effects of Mn Content on Mechanical Properties of FeCoCrNiMnx (0 ≤ x ≤ 0.3) High-Entropy Alloys: A First-Principles Study [J].
Xiao, Hui ;
Liu, Yu ;
Wang, Kai ;
Wang, Zhipeng ;
Hu, Te ;
Fan, Touwen ;
Ma, Li ;
Tang, Pingying .
ACTA METALLURGICA SINICA-ENGLISH LETTERS, 2021, 34 (04) :455-464
[17]   Microstructure and Mechanical Properties of CoCrFeMnNiSnx High-Entropy Alloys [J].
Gu, X. Y. ;
Dong, Y. N. ;
Zhuang, Y. X. ;
Wang, J. .
METALS AND MATERIALS INTERNATIONAL, 2020, 26 (03) :292-301
[18]   Microstructures and mechanical properties of CoCrFeNiHfx high-entropy alloys [J].
Xu, Z. Q. ;
Ma, Z. L. ;
Xia, G. H. ;
Wang, M. ;
Xie, T. B. ;
Cheng, X. W. .
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 2020, 792
[19]   Dataset for Fracture and Impact Toughness of High-Entropy Alloys [J].
Fan, Xuesong ;
Chen, Shiyi ;
Steingrimsson, Baldur ;
Xiong, Qingang ;
Li, Weidong ;
Liaw, Peter K. .
SCIENTIFIC DATA, 2023, 10 (01)
[20]   Ab initio study of AlxMoNbTiV high-entropy alloys [J].
Cao, Peiyu ;
Ni, Xiaodong ;
Tian, Fuyang ;
Varga, Lajos K. ;
Vitos, Levente .
JOURNAL OF PHYSICS-CONDENSED MATTER, 2015, 27 (07)