Ab initio study on elastic and thermodynamical properties of Ti<Subscript>1-x</Subscript>Zr<Subscript>x</Subscript>C期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

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

Authors:	S. Ramasubramanian M. Rajagoplan R. Thangavel J. Kumar

Affiliation:	(1) Crystal Growth Centre, Anna University Chennai, 600 025 Chennai, India

Abstract:	Elastic and Thermodynamical properties of Ti_1-xZr_xC have been investigated using LAPW + lo within the density-functional theory with the generalized gradient approximation. We have studied the stability of the alloy Ti_1-xZr_xC as a function of Zr composition in rocksalt (B1) structure by calculating the elastic constants C₁₁, C₁₂ and C₄₄ using the tetragonal and trigonal distortions. Mechanical properties such as Poisson ratio, bulk, shear and Young’s modulii of Ti_1-xZr_xC are calculated. The Debye temperature and hardness are also computed for the first time to our knowledge for Ti_1-xZr_xC in various compositions.

Keywords:	PACS 71.20.-b Electron density of states and band structure of crystalline solids 71.15.Mb Density functional theory, local density approximation, gradient and other corrections 71.20.Lp Intermetallic compounds 62.20.de Elastic moduli
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