FeAlNiCrMn高熵合金结构稳定性和力学性能的第一性原理计算

doi:10.11896/cldb.21040230

材料导报

2022, Vol. 36

Issue (14): 21040230-5 https://doi.org/10.11896/cldb.21040230

高熵合金*

FeAlNiCrMn高熵合金结构稳定性和力学性能的第一性原理计算

常超¹, 张辉¹, 来媛², 李良³, 白晓旭³

1 太原科技大学应用科学学院,太原 030024
2 太原科技大学材料科学与工程学院,太原 030024
3 山西柴油机工业有限责任公司,山西大同 037036

First Principles Calculation of Structural Stability and Mechanical Properties of FeAlNiCrMn High Entropy Alloy

CHANG Chao¹, ZHANG Hui¹, LAI Yuan², LI Liang³, BAI Xiaoxu³

1 School of Applied Science, Taiyuan University of Science and Technology, Taiyuan 030024, China
2 School of Materials Science and Engineering, Taiyuan University of Science and Technology, Taiyuan 030024, China
3 Shanxi Diesel Engine Industry Co., Ltd., Datong 037036, Shanxi, China

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摘要利用第一性原理研究了压力对FeAlNiCrMn高熵合金的结构、弹性常数、韧脆性和弹性各向异性等性质的影响。通过计算合金在不同压力下的晶格常数、结合能及态密度,探究了压力对其结构稳定性的影响规律。利用B/G比、泊松比ν和柯西压研究了合金在0~100 GPa压力范围内的韧脆程度,随着压力的增加,合金的模量和硬度逐渐增大,熔点也逐渐升高,最后详细分析了随着压力的增加合金逐渐由各向异性向各向同性转变的过程。

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关键词: 第一性原理高熵合金压力结构稳定性各向异性

Abstract: The effects of pressure on the structure, elastic constants, ductile-brittleness and elastic anisotropy of FeAlNiCrMn high entropy alloy were studied by first principles. The influence of pressure on the structural stability of the alloy was investigated by calculating the lattice constant, binding energy and density of states of the alloy with the pressure-inducing. The toughness and brittleness of the alloy in the pressure range of 0—100 GPa were studied by B/G ratio, Poisson's ratio ν and Cauchy pressure. As the pressure increases, the modulus, melting point and hardness of the alloy will increase gradually. Finally, the transition process of the alloy from anisotropy to isotropy with the increase of pressure had been analyzed in detailed.

Key words: first principles high entropy alloy pressure structural stability anisotropic

发布日期: 2022-07-26

ZTFLH:

TG139

基金资助: 山西省应用基础研究项目(202103021224267)

通讯作者: cc@tyust.edu.cn

作者简介: 常超,博士,太原科技大学力学系副教授、硕士研究生导师。博士毕业于西班牙马德里理工大学结构、材料与工程专业(国家公派),主要从事微/纳米力学测试技术、冲击动力学、模拟计算等研究工作,近五年以第一作者/通讯作者发表文章20篇,发明专利3项。

引用本文:

常超, 张辉, 来媛, 李良, 白晓旭. 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(14): 21040230-5.
CHANG Chao, ZHANG Hui, LAI Yuan, LI Liang, BAI Xiaoxu. First Principles Calculation of Structural Stability and Mechanical Properties of FeAlNiCrMn High Entropy Alloy. Materials Reports, 2022, 36(14): 21040230-5.

链接本文:

http://www.mater-rep.com/CN/10.11896/cldb.21040230 或 http://www.mater-rep.com/CN/Y2022/V36/I14/21040230

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