| 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)
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| Source Publication | COMPUTATIONAL MATERIALS SCIENCE
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| 2019-12-01 | |
| Volume | 170Pages:UNSP 109192 |
| ISSN | 0927-0256 |
| Abstract | 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. |
| Keyword | First-principle Helium pair Migration Bcc Fe |
| DOI | 10.1016/j.commatsci.2019.109192 |
| Indexed By | SCI ; EI |
| Language | 英语 |
| WOS ID | WOS:000498062100056 |
| WOS Keyword | MOLECULAR-DYNAMICS ; GAS ATOMS ; ALPHA-FE ; HE ; 1ST-PRINCIPLES ; VACANCY ; ENERGY ; ENERGETICS ; CLUSTERS ; IMPURITY |
| WOS Research Area | Materials Science, Multidisciplinary |
| WOS Subject | Materials Science |
| Funding Organization | China National Natural Science FoundationNational Natural Science Foundation of China [U1730123, 11805131] |
| Classification | 二类 |
| Ranking | 5 |
| Contributor | Peng, L (reprint author) |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://dspace.imech.ac.cn/handle/311007/80790 |
| Collection | 非线性力学国家重点实验室 |
| Affiliation | 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 |
| 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.Rp_Au:Peng, L (reprint author) |
| 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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| Jp2019462.pdf（1512KB） | 期刊论文 | 出版稿 | 开放获取 | CC BY-NC-SA | View Download | |
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