First-principles calculations of the interaction between hydrogen and 3d alloying atom in nickel
文献类型：期刊论文
| 作者 | Liu, WG; Qian, Y; Zhang, DX; Liu, W; Han, H |
| 刊名 | JOURNAL OF NUCLEAR MATERIALS
 |
| 出版日期 | 2015 |
| 卷号 | 465页码:254—259 |
| 关键词 | GRAIN-BOUNDARY EMBRITTLEMENT EXCHANGE METALS |
| ISSN号 | 0022-3115 |
| 通讯作者 | Liu, WG (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China. |
| 英文摘要 | Knowledge of the behavior of hydrogen (H) in Ni-based alloy is essential for the prediction of Tritium behavior in Molten Salt Reactor. First-principles calculations were performed to investigate the interaction between H and 3d transition metal (TM) alloying atom in Ni-based alloy. H prefers the octahedral interstitial site to the tetrahedral interstitial site energetically. Most of the 3d TM elements (except Zn) attract H. The attraction to H in the Ni-TM-H system can be mainly attributed to the differences in electronegativity. With the large electronegativity, H and Ni gain electrons from the other TM elements, resulting in the enhanced Ni H bonds which are the source of the attraction to H in the Ni-TM-H system. The obviously covalent-like Cr-H and Co-H bindings are also beneficial to the attraction to H. On the other hand, the repulsion to H in the Ni-Zn-H system is due to the stable electronic configuration of Zn. We mainly utilize the results calculated in 32-atom supercell which corresponds to the case of a relatively high concentration of hydrogen. Our results are in good agreement with the experimental ones. (C) 2015 Elsevier B.V. All rights reserved. |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000364890300033 |
| 公开日期 | 2016-03-08 |
| 源URL | [http://ir.sinap.ac.cn/handle/331007/24929]  |
| 专题 | 上海应用物理研究所_中科院上海应用物理研究所2011-2017年 |
| 推荐引用方式 GB/T 7714 | Liu, WG,Qian, Y,Zhang, DX,et al. First-principles calculations of the interaction between hydrogen and 3d alloying atom in nickel[J]. JOURNAL OF NUCLEAR MATERIALS,2015,465:254—259. |
| APA | Liu, WG,Qian, Y,Zhang, DX,Liu, W,&Han, H.(2015).First-principles calculations of the interaction between hydrogen and 3d alloying atom in nickel.JOURNAL OF NUCLEAR MATERIALS,465,254—259. |
| MLA | Liu, WG,et al."First-principles calculations of the interaction between hydrogen and 3d alloying atom in nickel".JOURNAL OF NUCLEAR MATERIALS 465(2015):254—259. |
入库方式： OAI收割
来源：上海应用物理研究所
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