Electronic structures and shape-memory behavior of Ti50Ni50-xCux (x = 0, 6.25, 12.5, 18.75 and 25.0 at%) by density functional theory

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	Electronic structures and shape-memory behavior of Ti50Ni50-xCux (x = 0, 6.25, 12.5, 18.75 and 25.0 at%) by density functional theory
	Y. Y. Teng; S. L. Zhu; F. H. Wang; W. T. Wu
	2007
发表期刊	Physica B-Condensed Matter
ISSN	0921-4526
卷号	393 期号:1-2 页码:18-23
摘要	The electronic structures and mechanical properties of a series of CsCl-type Ti50Ni50-x,Cu-x (x = 0, 6.25, 12.5, 18.75 and 25.0 at%,) shape-memory alloys have been investigated using the density functional theory (DFT) with a plane-wave pseudo-potential. It is found that the calculated formation energies and equilibrium lattice constants increase with Cu content increasing. The calculated bulk modulus (B) and Young modulus of these alloys are in good agreement with the available values. By comparing the shear constants C and anisotropy factors A of these alloys, the tendency of their martensitic transformation (MT) behaviors is deduced. The softening of both C and A for TiNi (Ti50Ni50-xCux (x = 0)) Would lead an MT of B2 -> B 19' while a MT of B2 -> B19 would occur when Cu contents >= 18.75 at%. A two-step MT, B2 -> B19 -> B19', however, would take place with Cu content increasing. (c) 2007 Elsevier B.V. All rights reserved.
部门归属	shenyang inst aeronaut engn, sch aerosp engn, shenyang 110136, peoples r china. chinese acad sci, state key lab corros & protect, inst met res, shenyang 110016, peoples r china.;teng, yy (reprint author), shenyang inst aeronaut engn, sch aerosp engn, daoyi s st 37, shenyang 110136, peoples r china;yyteng2005@yahoo.com.cn
关键词	Density Functional Theory Tinicu Alloy Electronic Structure Mechanical Properties Ni-cu Alloys Martensitic-transformation Population Analysis
URL	查看原文
WOS记录号	WOS:000246242500004
引用统计	被引频次：16[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/321006/33837
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. Y. Teng,S. L. Zhu,F. H. Wang,et al. Electronic structures and shape-memory behavior of Ti50Ni50-xCux (x = 0, 6.25, 12.5, 18.75 and 25.0 at%) by density functional theory[J]. Physica B-Condensed Matter,2007,393(1-2):18-23.
APA	Y. Y. Teng,S. L. Zhu,F. H. Wang,&W. T. Wu.(2007).Electronic structures and shape-memory behavior of Ti50Ni50-xCux (x = 0, 6.25, 12.5, 18.75 and 25.0 at%) by density functional theory.Physica B-Condensed Matter,393(1-2),18-23.
MLA	Y. Y. Teng,et al."Electronic structures and shape-memory behavior of Ti50Ni50-xCux (x = 0, 6.25, 12.5, 18.75 and 25.0 at%) by density functional theory".Physica B-Condensed Matter 393.1-2(2007):18-23.