First-principles study of the elastic properties and electronic structure of NiTi, CoTi and FeTi

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	First-principles study of the elastic properties and electronic structure of NiTi, CoTi and FeTi
	D. Y. Cheng; S. J. Zhao; S. Q. Wang; H. Q. Ye
	2001
发表期刊	Philosophical Magazine a-Physics of Condensed Matter Structure Defects and Mechanical Properties
ISSN	0141-8610
卷号	81 期号:6 页码:1625-1632
摘要	First-principles total-energy electronic structure calculations bas ed on the full-potential linearized augmented plane-wave method have been carried out to study the elastic properties and electronic structure of NiTi, CoTi and FeTi. The calculated values for the equilibrium lattice constants and elastic properties are generally in good agreement with experiments. From the calculated results, it is found that the anisotropy factors are ordered as follows NiTi>CoTi> FeTi and the shear moduli C' are ordered as FeTi> CoTi> NiTi. The close relationship between the anisotropy factor and the stability of the B2-type Ti-based alloys has been discussed. It is shown that a lower anisotropy factor is an important factor for the existence of the B19' structure in NiTi. The total electron densities of states (DOSs) and the d DOS of the Ti element of the three alloys have been calculated. The stabilities of NiTi, CoTi and FeTi have been discussed on the basis of the present results on the electronic structure calculations.
部门归属	acad sinica, inst met res, atom imaging solids lab, shenyang 110015, peoples r china.;cheng, dy (reprint author), acad sinica, inst met res, atom imaging solids lab, shenyang 110015, peoples r china
关键词	Plane-wave Method Martensitic-transformation Neutron-scattering X-ray Alloy Al Energy Approximation
URL	查看原文
WOS记录号	WOS:000169286800011
引用统计	被引频次：28[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/36614
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	D. Y. Cheng,S. J. Zhao,S. Q. Wang,et al. First-principles study of the elastic properties and electronic structure of NiTi, CoTi and FeTi[J]. Philosophical Magazine a-Physics of Condensed Matter Structure Defects and Mechanical Properties,2001,81(6):1625-1632.
APA	D. Y. Cheng,S. J. Zhao,S. Q. Wang,&H. Q. Ye.(2001).First-principles study of the elastic properties and electronic structure of NiTi, CoTi and FeTi.Philosophical Magazine a-Physics of Condensed Matter Structure Defects and Mechanical Properties,81(6),1625-1632.
MLA	D. Y. Cheng,et al."First-principles study of the elastic properties and electronic structure of NiTi, CoTi and FeTi".Philosophical Magazine a-Physics of Condensed Matter Structure Defects and Mechanical Properties 81.6(2001):1625-1632.