| A first principles investigation on NiTi alloy | |
| Alternative Title | A first principles investigation on NiTi alloy |
| Zhu JianXin1; Li YongHua2; Meng FanLing1; Liu ChangSheng3; Zheng WeiTao1; Wang YuMing1 | |
| 2008 | |
| Source Publication | ACTA PHYSICA SINICA
 |
| ISSN | 1000-3290 |
| Volume | 57Issue:11Pages:7204-7209 |
| Abstract | 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. |
| Keyword | ELECTRONIC-STRUCTURES SURFACE STABILITY PHASES NiTi first principles calculation electronic structures surface |
| Indexed By | CSCD |
| Language | 英语 |
| Funding Project | [National Science Foundation for Post-doctoral Scientists of China] |
| CSCD ID | CSCD:3429286 |
| Citation statistics |
Cited Times:1[CSCD]
[CSCD Record]
|
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/146967 |
| Collection | 中国科学院金属研究所 |
| Affiliation | 1.中山大学 2.Harbin Engn University, Sch Sci, Harbin 150001, Peoples R China 3.中国科学院金属研究所 |
| Recommended Citation 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. |
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