Formation and migration of helium pair in bcc Fe from first principle calculations
文献类型：期刊论文
| 作者 | Li LL; Shi JY; Peng L ; Jiang W; Qian GA(钱桂安)
|
| 刊名 | COMPUTATIONAL MATERIALS SCIENCE
 |
| 出版日期 | 2019-12-01 |
| 卷号 | 170页码:UNSP 109192 |
| ISSN号 | 0927-0256 |
| 关键词 | First-principle Helium pair Migration Bcc Fe |
| DOI | 10.1016/j.commatsci.2019.109192 |
| 英文摘要 | 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. |
| 分类号 | 二类 |
| WOS关键词 | MOLECULAR-DYNAMICS ; GAS ATOMS ; ALPHA-FE ; HE ; 1ST-PRINCIPLES ; VACANCY ; ENERGY ; ENERGETICS ; CLUSTERS ; IMPURITY |
| WOS研究方向 | Materials Science, Multidisciplinary |
| 语种 | 英语 |
| WOS记录号 | WOS:000498062100056 |
| 资助机构 | China National Natural Science FoundationNational Natural Science Foundation of China [U1730123, 11805131] |
| 其他责任者 | Peng, L (reprint author) |
| 源URL | [http://dspace.imech.ac.cn/handle/311007/80790]  |
| 专题 | 力学研究所_非线性力学国家重点实验室 |
| 作者单位 | 1.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China 2.Shenzhen Univ, Adv Energy Res Ctr, Shenzhen 518060, Guangdong, Peoples R China 3.Univ Sci & Technol China, Sch Phys Sci, Hefei 230027, Anhui, 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. |
入库方式： OAI收割
来源：力学研究所
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