Atomic self-diffusion anisotropy of HCP metals from first-principles calculations

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	Atomic self-diffusion anisotropy of HCP metals from first-principles calculations
	Zhang, Lian-Ji ; Spiridonova, Tatiana I. ; Kulkova, Svetlana E. ; Yang, Rui ; Hu, Qing-Miao
刊名	COMPUTATIONAL MATERIALS SCIENCE
	2017-02-15
卷号	128 页码:236-242
关键词	Atomic diffusion HCP metals First-principles calculations
ISSN号	0927-0256
通讯作者	Hu, QM (reprint author), Chinese Acad Sci, Inst Met Res, Wenhua Rd 72, Shenyang 110016, Peoples R China.
中文摘要	A plane wave pseudo-potential method based on density functional theory is employed to calculate the migration energy barrier for the atomic self-diffusion in HCP metals including Mg, Zn, Ti, Zr, and Hf. The influences of some key factors (plane-wave cutoff energy, k-mesh, supercell size, and geometric optimization scheme) on the calculated migration energy barrier and its anisotropy are systematically investigated. We show that the supercell size affects heavily the migration energy barrier and its anisotropy for the metals with valence delectrons (Ti, Zr, and Hf) but not for the ones with only valence smetals (Mg). In general, the anisotropy of the migration energy barrier reduces with increasing size of the supercell especially for Ti, Zr, and Hf. The optimization of the shape and volume of the supercell matters for the migration energy barrier calculated with the small size supercell but not for that calculated with the large supercell. With the calculated migration energy barrier, the self-diffusion coefficients are evaluated based on the transition state theory and compared with other first-principles calculations and the experimental measurements. (C) 2016 Elsevier B.V. All rights reserved.
学科主题	Materials Science, Multidisciplinary
收录类别	SCI
资助信息	MoST of China [2014CB644001]; Nature and Science Foundation of China [51171187, 51271181]
语种	英语
公开日期	2017-08-17
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/78290]
专题	金属研究所_中国科学院金属研究所
推荐引用方式 GB/T 7714	Zhang, Lian-Ji,Spiridonova, Tatiana I.,Kulkova, Svetlana E.,et al. Atomic self-diffusion anisotropy of HCP metals from first-principles calculations[J]. COMPUTATIONAL MATERIALS SCIENCE,2017,128:236-242.
APA	Zhang, Lian-Ji,Spiridonova, Tatiana I.,Kulkova, Svetlana E.,Yang, Rui,&Hu, Qing-Miao.(2017).Atomic self-diffusion anisotropy of HCP metals from first-principles calculations.COMPUTATIONAL MATERIALS SCIENCE,128,236-242.
MLA	Zhang, Lian-Ji,et al."Atomic self-diffusion anisotropy of HCP metals from first-principles calculations".COMPUTATIONAL MATERIALS SCIENCE 128(2017):236-242.