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First principles study on HenV clusters in alpha-Fe bulk and grain boundaries
Bai, Yongan1; Shi, Jingyi1; Peng, Lei1; Wu, Xuebang2; Li, Liuliu1
2017-11-01
发表期刊COMPUTATIONAL MATERIALS SCIENCE
卷号139页码:419-429
摘要Based on the first-principles calculations, we studied the HenV clusters (n = 1-9) in a-Fe bulk, and comparatively studied three orthogonal orientations of He2V clusters in the grain boundary (GB) plane of five symmetrical tilt grain boundaries (STGBs). The results of HenV clusters in bulk showed that HenV clusters with larger binding energy (He4V and He6V in this work) are more likely to exhibit a highly symmetrical configuration. Moreover, it is also indicated that the FeAHe interatomic potential using an s-band model is more accurate than other potentials to describe the system. The grain boundary region (HenV (0 <= n <= 2) in a Sigma 5(310) GB as an example) was effectively used by constructing two simplified GB models (free surface GB model and reconstructed GB model) and the results proved that the free surface GB model is a good approximation by maintaining high precision (-0.09 eV to + 0.03 eV binding energy error) and reducing resources consumption (24-90% computational time of the original GB model) as well. He2V residing in parallel to GB plane with relatively higher binding energies are more stable than the ones that perpendicular to it. He2V perpendicular to GB plane shows shorter HeAHe separation distances than in bulk or tend to deviate from the orientation more easily to bind with GBs. (C) 2017 Elsevier B. V. All rights reserved.
文章类型Article
关键词Henv Alpha-fe Grain Boundary Binding Energy Efficiency First-principles
WOS标题词Science & Technology ; Technology
资助者China National Natural Science Foundation(11375173) ; China National Natural Science Foundation(11375173) ; China National Natural Science Foundation(11375173) ; China National Natural Science Foundation(11375173)
DOI10.1016/j.commatsci.2017.07.035
关键词[WOS]POINT-DEFECT ACCUMULATION ; MOLECULAR-DYNAMICS ; VACANCY CLUSTERS ; BCC IRON ; HELIUM ; METALS ; MIGRATION ; ENERGY
收录类别SCI
语种英语
资助者China National Natural Science Foundation(11375173) ; China National Natural Science Foundation(11375173) ; China National Natural Science Foundation(11375173) ; China National Natural Science Foundation(11375173)
WOS研究方向Materials Science
WOS类目Materials Science, Multidisciplinary
WOS记录号WOS:000411749000051
引用统计
文献类型期刊论文
条目标识符http://ir.hfcas.ac.cn:8080/handle/334002/33718
专题中科院固体物理研究所
作者单位1.Univ Sci & Technol China, Sch Nucl Sci & Technol, Hefei 230027, Anhui, Peoples R China
2.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, POB 1129, Hefei 230031, Anhui, Peoples R China
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Bai, Yongan,Shi, Jingyi,Peng, Lei,et al. First principles study on HenV clusters in alpha-Fe bulk and grain boundaries[J]. COMPUTATIONAL MATERIALS SCIENCE,2017,139:419-429.
APA Bai, Yongan,Shi, Jingyi,Peng, Lei,Wu, Xuebang,&Li, Liuliu.(2017).First principles study on HenV clusters in alpha-Fe bulk and grain boundaries.COMPUTATIONAL MATERIALS SCIENCE,139,419-429.
MLA Bai, Yongan,et al."First principles study on HenV clusters in alpha-Fe bulk and grain boundaries".COMPUTATIONAL MATERIALS SCIENCE 139(2017):419-429.
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