Formation and migration of helium pair in bcc Fe from first principle calculations

doi:10.1016/j.commatsci.2019.109192

IMECH-IR > 非线性力学国家重点实验室

	Formation and migration of helium pair in bcc Fe from first principle calculations
	Li LL ; Shi JY ; Peng L ; Jiang W ; Qian GA(钱桂安)
发表期刊	COMPUTATIONAL MATERIALS SCIENCE
	2019-12-01
卷号	170 页码:UNSP 109192
ISSN	0927-0256
摘要	We investigated the energetics and configurations of two interstitial He atoms in bcc Fe crystal using first-principle method. Two interstitial He atoms will bind together as helium pair if the initial He-He distance is less than 2.82 A. From a formation energy decomposing analysis we found that, pairing of two He atoms would reduce the interface between He and Fe matrix which mitigates the perturbation of He-1s and Fe-3d orbitals. As a dominant part of the fomation energy, the electron variation energy caused by two close He atoms is less than that of two far He atoms, which accounts for the reason of binding between two close He atoms. Besides, the migration of helium pair along direction [1 0 0] was investigated by a He-He formation energy hypersurface. Through the comparison with Nudged Elastic Band calculation, it's found that this special energy hypersurface was effective in revealing the migration of helium pair in metals.
关键词	First-principle Helium pair Migration Bcc Fe
DOI	10.1016/j.commatsci.2019.109192
收录类别	SCI ; EI
语种	英语
WOS记录号	WOS:000498062100056
关键词[WOS]	MOLECULAR-DYNAMICS ; GAS ATOMS ; ALPHA-FE ; HE ; 1ST-PRINCIPLES ; VACANCY ; ENERGY ; ENERGETICS ; CLUSTERS ; IMPURITY
WOS研究方向	Materials Science, Multidisciplinary
WOS类目	Materials Science
项目资助者	China National Natural Science FoundationNational Natural Science Foundation of China [U1730123, 11805131]
论文分区	二类
力学所作者排名	5
RpAuthor	Peng, L (reprint author)
引用统计	被引频次：4[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://dspace.imech.ac.cn/handle/311007/80790
专题	非线性力学国家重点实验室
作者单位	1.Univ Sci & Technol China, Sch Phys Sci, Hefei 230027, Anhui, Peoples R China 2.Shenzhen Univ, Adv Energy Res Ctr, Shenzhen 518060, Guangdong, Peoples R China 3.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Li LL,Shi JY,Peng L,et al. Formation and migration of helium pair in bcc Fe from first principle calculations[J]. COMPUTATIONAL MATERIALS SCIENCE,2019,170:UNSP 109192.
APA	Li LL,Shi JY,Peng L,Jiang W,&钱桂安.(2019).Formation and migration of helium pair in bcc Fe from first principle calculations.COMPUTATIONAL MATERIALS SCIENCE,170,UNSP 109192.
MLA	Li LL,et al."Formation and migration of helium pair in bcc Fe from first principle calculations".COMPUTATIONAL MATERIALS SCIENCE 170(2019):UNSP 109192.

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