Retention of hydrogen in W-Ti-C, W-Ta-C and W-Zr-C alloys: ab initio study
文献类型：期刊论文
| 作者 | You,Yu-Wei1,2; Yu,Jiangying1; Yuan,Hui1; Kong,Xiang-Shan3; Wu,Xuebang2 ; Wang,X P2; Fang,Q F2; Liu,C S2
|
| 刊名 | Physica Scripta
 |
| 出版日期 | 2020-09-24 |
| 卷号 | 95 |
| 关键词 | Tungsten alloys Plasma facing materials Hydrogen retention |
| ISSN号 | 0031-8949 |
| DOI | 10.1088/1402-4896/abb7a8 |
| 通讯作者 | Liu,C S() |
| 英文摘要 | Abstract In previous experiments, compounds TiC, TaC, and ZrC are often added in W to improve the mechanical and thermal properties. However, it is still not clear how atomic Ti, Ta and Zr coexisted with C will affect H behaviors in W. In this work, systematical ab initio calculations are carried out to study the interactions among alloying atoms (Ti, Ta and Zr), H, and C. The results illustrate that substitutional alloying atoms Ti, Ta, and Zr can trap H atom, and increase the retention of H in W. The effect of Ti on raising H retention is the strongest, followed by that of Zr and Ta. All Ti-C, Ta-C, and Zr-C can exist in W, and Zr-C is the most stable while the stability of Ta-C is relatively low. The stability of Ti-C is between Zr-C and Ta-C. The binding strength of Zr-C-H is the largest, followed by that of Ti-C-H and Ta-C-H in W, suggesting H retention in W-Zr-C may be the largest while H retention in W-Ta-C may be relatively low. The movement of H is much easier than that of C in W. The presence of alloying atoms Ti, Ta, and Zr in W affects the movement of H and C: the diffusion of H away from the alloying atoms is more difficult than that moving close to the alloying atoms, while the movement of C atoms approaching the alloying atoms is relatively difficult. |
| 语种 | 英语 |
| WOS记录号 | IOP:0031-8949-95-10-ABB7A8 |
| 出版者 | IOP Publishing |
| 源URL | [http://ir.hfcas.ac.cn:8080/handle/334002/104916]  |
| 专题 | 中国科学院合肥物质科学研究院 |
| 通讯作者 | Liu,C S |
| 作者单位 | 1.School of Mathematics and Physics, Anhui Jianzhu University, Hefei 230601, People’s Republic of China 2.Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, P. O. Box 1129, Hefei 230031, People’s Republic of China 3.Key Laboratory for Liquid-Solid Structural Evolution and Processing of Materials (Ministry of Education), Shandong University, Jinan, Shandong 250061, People’s Republic of China |
| 推荐引用方式 GB/T 7714 | You,Yu-Wei,Yu,Jiangying,Yuan,Hui,et al. Retention of hydrogen in W-Ti-C, W-Ta-C and W-Zr-C alloys: ab initio study[J]. Physica Scripta,2020,95. |
| APA | You,Yu-Wei.,Yu,Jiangying.,Yuan,Hui.,Kong,Xiang-Shan.,Wu,Xuebang.,...&Liu,C S.(2020).Retention of hydrogen in W-Ti-C, W-Ta-C and W-Zr-C alloys: ab initio study.Physica Scripta,95. |
| MLA | You,Yu-Wei,et al."Retention of hydrogen in W-Ti-C, W-Ta-C and W-Zr-C alloys: ab initio study".Physica Scripta 95(2020). |
入库方式： OAI收割
来源：合肥物质科学研究院
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。