TixNbMoTaW系高熵合金性能的第一性原理计算

doi:10.11896/cldb.23040229

材料导报

2024, Vol. 38

Issue (15): 23040229-8 https://doi.org/10.11896/cldb.23040229

金属与金属基复合材料

Ti_xNbMoTaW系高熵合金性能的第一性原理计算

彭超¹, 赵勇², 张芳², 龙旭³, 林金保¹, 常超^1,*

1 太原科技大学应用科学学院,太原 030024
2 山西柴油机工业有限责任公司,山西大同 037036
3 西北工业大学力学与土木建筑学院,西安 710072

First-principles Calculations of Properties of Ti_xNbMoTaW High Entropy Alloys

PENG Chao¹, ZHAO Yong², ZHANG Fang², LONG Xu³, LIN Jinbao¹, CHANG Chao^1,*

1 School of Applied Science, Taiyuan University of Science and Technology, Taiyuan 030024, China
2 Shanxi Diesel Engine Industry Co., Ltd., Datong 037036, Shanxi, China
3 School of Mechanics and Civil Engineering, Northwestern Polytechnical University, Xi'an 710072, China

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摘要 NbMoTaW合金是目前研究极广泛的难熔高熵合金之一,具有高熵合金高强度、高硬度、耐磨损的优异性能,但其韧性塑性较差,极大影响了其在工程中的应用。本研究在NbMoTaW合金中添加不同比例的Ti元素以提高该合金的塑韧性,通过相形成参数计算确定了Ti_xNbMoTaW系合金的相结构为固溶体相,运用基于密度泛函理论的第一性原理方法计算合金晶格常数、基态能量、形成能及焓变值,分析了合金结构稳定性。通过计算合金不同Ti含量时弹性常数、弹性模量、B/G、泊松比ν、柯西压C₁₂-C₄₄等参数研究了合金弹性性质的变化规律。最后对电子态密度分析得知,合金体系成键共价性降低,金属键增强,弹性性质和态密度的结果表明添加Ti有助于该合金韧性的提高。此研究可为设计、改善难熔高熵合金性能提供一定设计思路和理论指导。

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关键词: 难熔高熵合金第一性原理计算结构分析力学性能 Ti_xNbMoTaW

Abstract: NbMoTaW alloy is one of the most widely studied refractory high entropy alloys. It has the excellent properties of high entropy alloy, high strength, high hardness and wear resistance, but its toughness is poor, which greatly affects its application in engineering. In this study, different proportions of Ti elements were added into NbMoTaW alloy to improve the toughness of the alloy. The phase structure of TixNbMoTaW was determined to be solid solution phase by calculating the phase formation parameters. The crystal lattice constant, formation energy and enthalpy change of the alloy were calculated by the first-principles method based on density functional theory to analyze the structural stability of the alloy. By calculating the elastic constants, elastic modulus, B/G, Poisson ratio ν, Cauchy pressure C₁₂-C₄₄ and other parameters of the alloys with different Ti content, the elastic properties of the alloys were studied. Finally, the electron state density analysis shows that the bonding covalence of the alloy system decreases and the metal bond strengthens. The results of elastic properties and state density show that adding Ti can improve the toughness of the alloy. This study can provide some theoretical guidance and design ideas for designing and improving the properties of refractory high entropy alloys.

Key words: refractory high entropy alloys first-principles calculation structural analysis mechanical property Ti_xNbMoTaW

出版日期: 2024-08-10 发布日期: 2024-08-29

ZTFLH:

TG139

基金资助: 山西省科技合作交流专项项目(202204041101044);太原科技大学研究生教育创新项目(XCX212104)

通讯作者: * 常超,博士,太原科技大学应用科学学院力学系教授、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/通信作者发表文章22篇,发明专利3项。cc@tyust.edu.cn

作者简介: 彭超,2019年7月于山西大学获得工学学士学位。现为太原科技大学应用科学学院硕士研究生。目前主要研究方向为基于第一性原理高熵合金性能的计算研究。

引用本文:

彭超, 赵勇, 张芳, 龙旭, 林金保, 常超. Ti_xNbMoTaW系高熵合金性能的第一性原理计算[J]. 材料导报, 2024, 38(15): 23040229-8.
PENG Chao, ZHAO Yong, ZHANG Fang, LONG Xu, LIN Jinbao, CHANG Chao. First-principles Calculations of Properties of Ti_xNbMoTaW High Entropy Alloys. Materials Reports, 2024, 38(15): 23040229-8.

链接本文:

http://www.mater-rep.com/CN/10.11896/cldb.23040229 或 http://www.mater-rep.com/CN/Y2024/V38/I15/23040229

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