基于第一性原理的间隙原子掺杂MgAlLiSbAg轻质高熵合金的结构和性能研究

doi:10.11896/cldb.24090168

材料导报

2025, Vol. 39

Issue (22): 24090168-7 https://doi.org/10.11896/cldb.24090168

金属与金属基复合材料

基于第一性原理的间隙原子掺杂MgAlLiSbAg轻质高熵合金的结构和
性能研究

吴慧淋¹, 张宇飞¹, 董权¹, 张静^1,2,*

1 重庆大学材料科学与工程学院,重庆 400044
2 重庆大学国家镁合金材料工程技术研究中心,重庆 400044

Structure and Properties of Interstitial Atom-doped MgAlLiSbAg Lightweight High-entropy Alloys Based on First-principles Study

WU Huilin¹, ZHANG Yufei¹, DONG Quan¹, ZHANG Jing^1,2,*

1 College of Materials Science and Engineering, Chongqing University, Chongqing 400044, China
2 National Engineering Research Center for Magnesium Alloys, Chongqing University, Chongqing 400044, China

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摘要采用特殊准随机结构建模与第一性原理计算分析了间隙原子C、O掺杂对等物质的量比MgAlLiSbAg轻质高熵合金相稳定性和力学性能的影响。结果表明,MgAlLiSbAg倾向于形成单相BCC固溶体结构,较高浓度(4.76%,原子分数)的O原子掺杂能保持相结构稳定,而较高浓度的C原子或较低浓度 (2.44%)的 O原子掺杂则诱导了合金从BCC相结构到FCC相结构的转变。C或较低浓度O 的掺杂会降低MgAlLiSbAg合金的强度、塑性,而BCC结构中掺杂较高浓度的O能够实现合金强塑性的协同提升。

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关键词: 轻质高熵合金间隙原子第一性原理计算相稳定性力学性能

Abstract: The effects of C and O interstitial atoms on the phase stability and mechanical properties of the equimolar ratio MgAlLiSbAg lightweight high-entropy alloy were investigated using special quasi-random structure modeling and first-principles calculations. The results show that MgAlLiSbAg tends to form stable BCC solid solution structure. Doping of O atoms at a higher concentration (4.76%, atomic fraction) helps to maintain the BCC structure stability, while doping of C atoms at a higher concentration or O atoms at a lower concentration (2.44%) will induce phase transformation from BCC structure to FCC structure. Doping with C or lower concentrations of O decrease the strength and ductility of the MgAlLiSbAg HEA, while the strength and plasticity of the alloy can be synergistically improved by doping higher concentrations of O atoms in BCC structure.

Key words: lightweight high-entropy alloys interstitial atoms first principles calculation phase stability mechanical property

出版日期: 2025-11-25 发布日期: 2025-11-14

ZTFLH:

V252

基金资助: 中国航空科学基金(2023Z0530Q9002);重庆英才计划(cstc2024ycjh-bgzxm0066)

通讯作者: *张静,博士,重庆大学二级教授、博士研究生导师,主要从事先进轻合金材料的基础研究和应用开发。jingzhang@cqu.edu.cn

作者简介: 吴慧淋,重庆大学材料科学与工程学院硕士研究生,师从张静教授,主要研究方向为计算材料学。

引用本文:

吴慧淋, 张宇飞, 董权, 张静. 基于第一性原理的间隙原子掺杂MgAlLiSbAg轻质高熵合金的结构和
性能研究[J]. 材料导报, 2025, 39(22): 24090168-7.
WU Huilin, ZHANG Yufei, DONG Quan, ZHANG Jing. Structure and Properties of Interstitial Atom-doped MgAlLiSbAg Lightweight High-entropy Alloys Based on First-principles Study. Materials Reports, 2025, 39(22): 24090168-7.

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https://www.mater-rep.com/CN/10.11896/cldb.24090168 或 https://www.mater-rep.com/CN/Y2025/V39/I22/24090168

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