First principles study on HenV clusters in alpha-Fe bulk and grain boundaries

doi:10.1016/j.commatsci.2017.07.035

HFCAS OpenIR > 中科院固体物理研究所

	First principles study on HenV clusters in alpha-Fe bulk and grain boundaries
	Bai, Yongan 1; Shi, Jingyi 1; Peng, Lei 1; Wu, Xuebang2 ; Li, Liuliu 1
	2017-11-01
发表期刊	COMPUTATIONAL MATERIALS SCIENCE
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
DOI	10.1016/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
项目资助者	China National Natural Science Foundation(11375173) ; China National Natural Science Foundation(11375173) ; China National Natural Science Foundation(11375173) ; China National Natural Science Foundation(11375173) ; 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	被引频次：5[WOS] [WOS记录] [WOS相关记录]
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
推荐引用方式 GB/T 7714	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.