Fundamental mechanism of tetragonal transitions in titanium hydride

被引:20
作者
Liang, C. P. [1 ]
Gong, H. R. [1 ]
机构
[1] Cent S Univ, State Key Lab Powder Met, Changsha 410083, Hunan, Peoples R China
基金
高等学校博士学科点专项科研基金;
关键词
Metals and alloys; First principles calculation; Phase transformation; Electronic structure; ROOM-TEMPERATURE; HYDROGEN;
D O I
10.1016/j.matlet.2013.10.091
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
First principles calculation reveals that the tetragonal transitions of TiHx (1 <= x <= 2) could be divided into two types in terms of energy pathway, and that the intrinsic composition range of the delta ->epsilon transition is 1.5 <= x <= 2. Calculation also indicates that the fundamental reasons for the delta ->epsilon and delta ->gamma transitions are quite different from each other, i.e., mechanical instability causes the delta ->epsilon transition and internal symmetry breaking of cubic structures induces the delta ->gamma transition. In addition, the Poisson ratio of delta phases between the x and z axes is proposed to provide a deeper understanding of intrinsic natures of tetragonal transitions. (C) 2013 Elsevier B.V. All rights reserved.
引用
收藏
页码:252 / 255
页数:4
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