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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; Hu, QM (reprint author), Chinese Acad Sci, Inst Met Res, Wenhua Rd 72, Shenyang 110016, Peoples R China.
2017-02-15
Source PublicationCOMPUTATIONAL MATERIALS SCIENCE
ISSN0927-0256
Volume128Pages:236-242
AbstractA 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.; 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.
description.department[zhang, lian-ji ; yang, rui ; hu, qing-miao] chinese acad sci, inst met res, wenhua rd 72, shenyang 110016, peoples r china ; [zhang, lian-ji] univ sci & technol china, sch mat sci & engn, jinzhai rd 96, hefei 230026, peoples r china ; [spiridonova, tatiana i. ; kulkova, svetlana e.] natl res tomsk polytech univ, lenina pr 30, tomsk 634050, russia ; [spiridonova, tatiana i. ; kulkova, svetlana e.] russian acad sci, siberian branch, inst strength phys & mat sci, 2-1 akad sky, tomsk 634021, russia
KeywordAtomic Diffusion Hcp Metals First-principles Calculations
Subject AreaMaterials Science, Multidisciplinary
Funding OrganizationMoST of China [2014CB644001]; Nature and Science Foundation of China [51171187, 51271181]
Indexed BySCI
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/78290
Collection中国科学院金属研究所
Corresponding AuthorHu, QM (reprint author), Chinese Acad Sci, Inst Met Res, Wenhua Rd 72, Shenyang 110016, Peoples R China.
Recommended Citation
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,&Hu, QM .(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.
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