Structural stability and hydrogen diffusion in TiHx alloys
文献类型：期刊论文
| 作者 | Wang, XQ ; Wang, JT |
| 刊名 | SOLID STATE COMMUNICATIONS
 |
| 出版日期 | 2010 |
| 卷号 | 150期号:35-36页码:1715 |
| 关键词 | AUGMENTED-WAVE METHOD TITANIUM HYDRIDE ENERGY |
| ISSN号 | 0038-1098 |
| 通讯作者 | Wang, XQ (reprint author), Chinese Acad Sci, Inst Phys, Beijing Natl Lab Condensed Matter Phys, Beijing 100080, Peoples R China. |
| 中文摘要 | Structural stability and hydrogen diffusion in TiHx alloys, with x = 0-2, have been studied by ab initio total energy calculations. A concentration dependent structural transformation is predicted to occur from FCC (x <= 0.5) to FCT (0.75 <= x <= 1.50) and then again to FCC (1.75 <= x <= 2.0). Moreover, a concentration independent hydrogen diffusion behavior is found with activation energies of 0.50 eV in TiH0.75 (along the [110] direction) and 0.54 eV in TiH1.75 (along the [100] direction), respectively. These results are in good agreement with the recent experimental works. (C) 2010 Elsevier Ltd. All rights reserved. |
| 收录类别 | SCI |
| 资助信息 | Natural Science Foundation of China [10974230]; Chinese Academy of Sciences [KJCX2-YW-W22] |
| 语种 | 英语 |
| 公开日期 | 2013-09-24 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/53359]  |
| 专题 | 物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文 |
| 推荐引用方式 GB/T 7714 | Wang, XQ,Wang, JT. Structural stability and hydrogen diffusion in TiHx alloys[J]. SOLID STATE COMMUNICATIONS,2010,150(35-36):1715. |
| APA | Wang, XQ,&Wang, JT.(2010).Structural stability and hydrogen diffusion in TiHx alloys.SOLID STATE COMMUNICATIONS,150(35-36),1715. |
| MLA | Wang, XQ,et al."Structural stability and hydrogen diffusion in TiHx alloys".SOLID STATE COMMUNICATIONS 150.35-36(2010):1715. |
入库方式： OAI收割
来源：物理研究所
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