A first principles investigation on NiTi alloy
文献类型：期刊论文
| 作者 | Zhu JianXin2; Li YongHua3; Meng FanLing2; Liu ChangSheng1; Zheng WeiTao2; Wang YuMing2 |
| 刊名 | ACTA PHYSICA SINICA
 |
| 出版日期 | 2008 |
| 卷号 | 57期号:11页码:7204-7209 |
| 关键词 | ELECTRONIC-STRUCTURES SURFACE STABILITY PHASES NiTi first principles calculation electronic structures surface |
| ISSN号 | 1000-3290 |
| 其他题名 | A first principles investigation on NiTi alloy |
| 英文摘要 | A first principles plane-wave method is utilized to investigate the bulk properties of the NiTi alloy, such as the lattice parameters, formation energy and cohesive energy and the elastic constant. The results are in good agreement with experimental and other theoretical results. Furthermore, we have studied the geometric and electronic structures of NiTi ( 100) and( 110) surfaces. As to the surface geometry, there are different relaxations in the surface layers. As for the cleaned NiTi( 110) surface, outermost surface layer shows a large rippled relaxation in which Ni atoms contract into the bulk by 0. 198 angstrom. and Ti atoms expand to the vacuum by 0.122 angstrom. The calculation of the surface electronic structure shows that Ti-terminated surface is more reactive than Ni-terminated surface on (100) surface and the NiTi (110) surface is inert. |
| 资助项目 | [National Science Foundation for Post-doctoral Scientists of China] |
| 语种 | 英语 |
| CSCD记录号 | CSCD:3429286 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/146966]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 作者单位 | 1.中国科学院金属研究所 2.中山大学 3.Harbin Engn University, Sch Sci, Harbin 150001, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhu JianXin,Li YongHua,Meng FanLing,et al. A first principles investigation on NiTi alloy[J]. ACTA PHYSICA SINICA,2008,57(11):7204-7209. |
| APA | Zhu JianXin,Li YongHua,Meng FanLing,Liu ChangSheng,Zheng WeiTao,&Wang YuMing.(2008).A first principles investigation on NiTi alloy.ACTA PHYSICA SINICA,57(11),7204-7209. |
| MLA | Zhu JianXin,et al."A first principles investigation on NiTi alloy".ACTA PHYSICA SINICA 57.11(2008):7204-7209. |
入库方式： OAI收割
来源：金属研究所
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