中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
首页 机构 成果 学者
  
  1. CAS IR Grid
  2. 合肥物质科学研究院
  3. 中国科学院合肥物质科学研究院
  4. 中科院固体物理研究所
First principles study on HenV clusters in alpha-Fe bulk and grain boundaries

文献类型：期刊论文

作者Bai, Yongan1; Shi, Jingyi1; Peng, Lei1; Wu, Xuebang2; Li, Liuliu1
刊名COMPUTATIONAL MATERIALS SCIENCE
出版日期2017-11-01
卷号139页码:419-429
关键词Henv Alpha-fe Grain Boundary Binding Energy Efficiency First-principles
DOI10.1016/j.commatsci.2017.07.035
文献子类Article
英文摘要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.
WOS关键词POINT-DEFECT ACCUMULATION ; MOLECULAR-DYNAMICS ; VACANCY CLUSTERS ; BCC IRON ; HELIUM ; METALS ; MIGRATION ; ENERGY
WOS研究方向Materials Science
语种英语
WOS记录号WOS:000411749000051
资助机构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) ; 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)
源URL[http://ir.hfcas.ac.cn:8080/handle/334002/33718]  
专题合肥物质科学研究院_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.

入库方式： OAI收割

来源：合肥物质科学研究院

浏览0
下载0
收藏0
其他版本

除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。