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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
Source PublicationCOMPUTATIONAL MATERIALS SCIENCE
Volume139Pages:419-429
AbstractBased 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.
SubtypeArticle
KeywordHenv Alpha-fe Grain Boundary Binding Energy Efficiency First-principles
WOS HeadingsScience & Technology ; Technology
Funding OrganizationChina 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
WOS KeywordPOINT-DEFECT ACCUMULATION ; MOLECULAR-DYNAMICS ; VACANCY CLUSTERS ; BCC IRON ; HELIUM ; METALS ; MIGRATION ; ENERGY
Indexed BySCI
Language英语
Funding OrganizationChina National Natural Science Foundation(11375173) ; China National Natural Science Foundation(11375173) ; China National Natural Science Foundation(11375173) ; China National Natural Science Foundation(11375173)
WOS Research AreaMaterials Science
WOS SubjectMaterials Science, Multidisciplinary
WOS IDWOS:000411749000051
Citation statistics
Document Type期刊论文
Identifierhttp://ir.hfcas.ac.cn:8080/handle/334002/33718
Collection中科院固体物理研究所
Affiliation1.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
Recommended Citation
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.
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