File Download
There are no files associated with this item.
Supplementary
-
Citations:
- Scopus: 0
- Appears in Collections:
Article: First principles investigation on NiTi alloy
Title | First principles investigation on NiTi alloy |
---|---|
Authors | |
Keywords | Electronic structures First principles calculation NiTi Surface |
Issue Date | 2008 |
Citation | Wuli Xuebao/Acta Physica Sinica, 2008, v. 57, n. 11, p. 7204-7209 How to Cite? |
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 0.198Å and Ti atoms expand to the vacuum by 0.122Å. 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. ©2008 Chin. Phys. Soc. |
Persistent Identifier | http://hdl.handle.net/10722/335737 |
ISSN | 2023 Impact Factor: 0.8 2023 SCImago Journal Rankings: 0.214 |
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Zhu, Jian Xin | - |
dc.contributor.author | Li, Yong Hua | - |
dc.contributor.author | Meng, Fan Ling | - |
dc.contributor.author | Liu, Chang Sheng | - |
dc.contributor.author | Zheng, Wei Tao | - |
dc.contributor.author | Wang, Yu Ming | - |
dc.date.accessioned | 2023-12-28T08:48:23Z | - |
dc.date.available | 2023-12-28T08:48:23Z | - |
dc.date.issued | 2008 | - |
dc.identifier.citation | Wuli Xuebao/Acta Physica Sinica, 2008, v. 57, n. 11, p. 7204-7209 | - |
dc.identifier.issn | 1000-3290 | - |
dc.identifier.uri | http://hdl.handle.net/10722/335737 | - |
dc.description.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 0.198Å and Ti atoms expand to the vacuum by 0.122Å. 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. ©2008 Chin. Phys. Soc. | - |
dc.language | eng | - |
dc.relation.ispartof | Wuli Xuebao/Acta Physica Sinica | - |
dc.subject | Electronic structures | - |
dc.subject | First principles calculation | - |
dc.subject | NiTi | - |
dc.subject | Surface | - |
dc.title | First principles investigation on NiTi alloy | - |
dc.type | Article | - |
dc.description.nature | link_to_subscribed_fulltext | - |
dc.identifier.scopus | eid_2-s2.0-57449108377 | - |
dc.identifier.volume | 57 | - |
dc.identifier.issue | 11 | - |
dc.identifier.spage | 7204 | - |
dc.identifier.epage | 7209 | - |