A first principles investigation on NiTi alloy

IMR OpenIR

	A first principles investigation on NiTi alloy
其他题名	A first principles investigation on NiTi alloy
	Zhu JianXin 1; Li YongHua 2; Meng FanLing 1; Liu ChangSheng 3; Zheng WeiTao 1; Wang YuMing 1
	2008
发表期刊	ACTA PHYSICA SINICA
ISSN	1000-3290
卷号	57 期号:11 页码:7204-7209
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.
关键词	ELECTRONIC-STRUCTURES SURFACE STABILITY PHASES NiTi first principles calculation electronic structures surface
收录类别	CSCD
语种	英语
资助项目	[National Science Foundation for Post-doctoral Scientists of China]
CSCD记录号	CSCD:3429286
引用统计	被引频次：1[CSCD] [CSCD记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/146967
专题	中国科学院金属研究所
作者单位	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
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.