CALCULATIONS OF HYDROGEN DIFFUSION IN THE Ti(0001)-(1 x 1) SURFACE BY FIRST PRINCIPLES
文献类型：期刊论文
| 作者 | Guo, JX ; Guan, L ; Geng, B ; Li, Q ; Zhao, QX ; Wang, YL ; Zhu, BY ; Liu, BT |
| 刊名 | SURFACE REVIEW AND LETTERS
 |
| 出版日期 | 2009 |
| 卷号 | 16期号:6页码:905 |
| 关键词 | ADSORPTION TI 1ST-PRINCIPLES RELAXATION |
| ISSN号 | 0218-625X |
| 通讯作者 | Guo, JX: Hebei Univ, Coll Phys Sci & Technol, Baoding 071002, Peoples R China. |
| 中文摘要 | Diffusion of H atom in the Ti(0001) outer-layer and inter-layer surface is studied using density functional theory based on generalized gradient approximation (GGA). The energy barriers for the hydrogen atom diffusion in different interstitial sites at the same layers or between adjacent layers are calculated. It is found that the energy barriers of H atom diffusion in the adjacent interstitial layers are bigger than that in the same interstitial layers. For the diffusion of H atom between adjacent interstitial layers, the diffusion between tetrahedral sites is easier than that between octahedral sites. While for diffusion of H atom between the same interstitial layers, the diffusion between tetrahedral sites is easier than that between tetrahedral and octahedral sites. Moreover, it is found that the most possible inside diffusion from hcp site of a hydrogen atom in the Ti( 0001) outer-layer goes through tetrahedral sites. |
| 收录类别 | SCI |
| 资助信息 | NSFC [60876055, 10847116]; NSF of Hebei Province [E200800-0620]; State Education Ministry [207013]; Key Basic Research Program of Hebei Provincial Applied Basic Research Plan [08965124D] |
| 语种 | 英语 |
| 公开日期 | 2013-09-17 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/34449]  |
| 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 | Guo, JX,Guan, L,Geng, B,et al. CALCULATIONS OF HYDROGEN DIFFUSION IN THE Ti(0001)-(1 x 1) SURFACE BY FIRST PRINCIPLES[J]. SURFACE REVIEW AND LETTERS,2009,16(6):905. |
| APA | Guo, JX.,Guan, L.,Geng, B.,Li, Q.,Zhao, QX.,...&Liu, BT.(2009).CALCULATIONS OF HYDROGEN DIFFUSION IN THE Ti(0001)-(1 x 1) SURFACE BY FIRST PRINCIPLES.SURFACE REVIEW AND LETTERS,16(6),905. |
| MLA | Guo, JX,et al."CALCULATIONS OF HYDROGEN DIFFUSION IN THE Ti(0001)-(1 x 1) SURFACE BY FIRST PRINCIPLES".SURFACE REVIEW AND LETTERS 16.6(2009):905. |
入库方式： OAI收割
来源：物理研究所
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。