Ab initio study on elastic and thermodynamical properties of Ti1-xZrxC

被引：10
|
作者：
Ramasubramanian, S. [1 ]
Rajagoplan, M. [1 ]
Thangavel, R. [1 ]
Kumar, J. [1 ]
机构：
[1] Anna Univ, Ctr Crystal Growth, Madras 600025, Tamil Nadu, India
来源：
EUROPEAN PHYSICAL JOURNAL B | 2009年 / 69卷 / 02期
关键词：
1ST-PRINCIPLES CALCULATIONS; CONSTANTS;
D O I：
10.1140/epjb/e2009-00165-8
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
Elastic and Thermodynamical properties of Ti1-xZrxC have been investigated using LAPW + lo within the density-functional theory with the generalized gradient approximation. We have studied the stability of the alloy Ti1-xZrxC as a function of Zr composition in rocksalt (B1) structure by calculating the elastic constants C-11, C-12 and C-44 using the tetragonal and trigonal distortions. Mechanical properties such as Poisson ratio, bulk, shear and Young's modulii of Ti1-xZrxC are calculated. The Debye temperature and hardness are also computed for the first time to our knowledge for Ti1-xZrxC in various compositions.
引用
收藏
页码：265 / 268
页数：4
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