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)
Source PublicationCOMPUTATIONAL MATERIALS SCIENCE
2019-12-01
Volume170Pages:UNSP 109192
ISSN0927-0256
AbstractWe 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.
KeywordFirst-principle Helium pair Migration Bcc Fe
DOI10.1016/j.commatsci.2019.109192
Indexed BySCI ; EI
Language英语
WOS IDWOS:000498062100056
WOS KeywordMOLECULAR-DYNAMICS ; GAS ATOMS ; ALPHA-FE ; HE ; 1ST-PRINCIPLES ; VACANCY ; ENERGY ; ENERGETICS ; CLUSTERS ; IMPURITY
WOS Research AreaMaterials Science, Multidisciplinary
WOS SubjectMaterials Science
Funding OrganizationChina National Natural Science FoundationNational Natural Science Foundation of China [U1730123, 11805131]
Classification二类
Ranking5
ContributorPeng, L (reprint author)
Citation statistics
Document Type期刊论文
Identifierhttp://dspace.imech.ac.cn/handle/311007/80790
Collection非线性力学国家重点实验室
Affiliation1.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
Recommended Citation
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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