Structural, elastic and electronic properties of equiatomic PtTi as potential high-temperature shape memory alloy

被引：25
作者：
Mahlangu, R. [1 ]
Phasha, M. J. [2 ]
Chauke, H. R. [1 ]
Ngoepe, P. E. [1 ,2 ]
机构：
[1] Univ Limpopo, Sch Phys & Mineral Sci, Mat Modelling Ctr, Sovenga, South Africa
[2] CSIR, ZA-0001 Pretoria, South Africa
来源：
INTERMETALLICS | 2013年 / 33卷
基金：
新加坡国家研究基金会;
关键词：
ab-initio calculations; Elastic properties; Phase stability; prediction; Mechanical properties; theory; MARTENSITIC TRANSFORMATIONS; CONSTANTS; PHASE; CRYSTALLOGRAPHY; TRANSITION; TINI;
D O I：
10.1016/j.intermet.2012.09.021
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
We investigated the phase stability from B2 to L1(0)/B19/B19' in equiatomic PtTi alloy using the density functional theory within the generalized gradient approximation. Their structural, energetic, electronic and the mechanical properties were determined to show the stability trend of the shape memory binary alloy. The lattice parameters are well reproduced and agree to within 2% with the available experimental data. We found that the calculated heats of formation and density of states predicted B19 and B19' PtTi to be the most stable structures compared to B2 and L1(0). On the other hand, their mechanical stability predictions show consistency with regard to the elastic constants and phonon dispersion curves. The elastic instability (negative C-ij) and soft modes were observed in the B2, B19 and B19' structures and not found in the L1(0) structure. (C) 2012 Elsevier Ltd. All rights reserved.
引用
收藏
页码：27 / 32
页数：6
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