Generalized stacking fault energies of intermetallic compounds AlSc and MgSc at different pressures using first principles

doi:10.1007/s00339-024-07680-8

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	Generalized stacking fault energies of intermetallic compounds AlSc and MgSc at different pressures using first principles
	Li, Shaorong 1; Wang, Hao 2; Xia, Zhiguang 3,4; Wang, Chengyue 1; Qiao, Dongwei 1; Zhang, Chengfu 1; Zhang, Lin 1; Cao, Chuhan 1; Wu, Huan 1
	2024-08-01
发表期刊	APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
ISSN	0947-8396
卷号	130 期号:8 页码:10
摘要	Intermetallic compounds with B2 structure are used in aviation and aerospace, but lower ductilities are required for these materials. Here, to better understand the properties of this class of compound, the lattice constants of the intermetallic compounds AlSc and MgSc with B2 structure were calculated via first-principles methods, along with the their phase transition pressures. The generalized stacking energy curves of AlSc and MgSc at different pressures were also calculated, and the generalized stacking energy surface was fitted. The results reveal that, under pressure, < 111>{110} remains the sliding system of B2-type AlSc and MgSc. As the pressure increases, the antiphase boundary energies and unstable stacking fault energies of the two materials in all directions gradually increase. This means that the more energy required for dislocation in the process of sliding, the lower the ductility of the material. Comparing the phase change pressures of the two materials, it can be seen that AlSc has greater compressive resistance than MgSc, but for MgSc, at pressures lower than the phase change pressure, its ductility is greater than that of AlSc.
关键词	First principles Pressure Generalized stacking fault energy AlSc MgSc
资助者	National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China
DOI	10.1007/s00339-024-07680-8
语种	英语
资助项目	National Natural Science Foundation of China[12174040] ; National Natural Science Foundation of China[11404257]
资助者	National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China
WOS研究方向	Materials Science ; Physics
WOS类目	Materials Science, Multidisciplinary ; Physics, Applied
WOS记录号	WOS:001262567300003
出版者	SPRINGER HEIDELBERG
引用统计
文献类型	期刊论文
条目标识符	http://210.72.145.45/handle/361003/14495
专题	量子频标研究室
通讯作者	Li, Shaorong; Xia, Zhiguang
作者单位	1.Xian Univ Sci & Technol, Xian 710054, Peoples R China 2.Taibai Vocat & Tech Educ Ctr, Baoji 721600, Shaanxi, Peoples R China 3.Chinese Acad Sci, Natl Time Serv Ctr, Key Lab Time & Frequency Primary Stand, Xian 710600, Shaanxi, Peoples R China 4.Univ Chinese Acad Sci, Sch Astron & Space Sci, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Li, Shaorong,Wang, Hao,Xia, Zhiguang,et al. Generalized stacking fault energies of intermetallic compounds AlSc and MgSc at different pressures using first principles[J]. APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING,2024,130(8):10.
APA	Li, Shaorong.,Wang, Hao.,Xia, Zhiguang.,Wang, Chengyue.,Qiao, Dongwei.,...&Wu, Huan.(2024).Generalized stacking fault energies of intermetallic compounds AlSc and MgSc at different pressures using first principles.APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING,130(8),10.
MLA	Li, Shaorong,et al."Generalized stacking fault energies of intermetallic compounds AlSc and MgSc at different pressures using first principles".APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING 130.8(2024):10.