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
刊名	Physica B-Condensed Matter
	2007
卷号	393 期号:1-2 页码:18-23
关键词	density functional theory TiNiCu alloy electronic structure mechanical properties ni-cu alloys martensitic-transformation population analysis
ISSN号	0921-4526
中文摘要	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.
原文出处	://WOS:000246242500004
公开日期	2012-04-13
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/33837]
专题	金属研究所_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.