Ab initio study on elastic and thermodynamical properties of Ti1-xZrxC
Crystal Growth Centre, Anna University Chennai, 600 025 Chennai, India
Corresponding author: a email@example.com
Revised: 31 March 2009
Published online: 8 May 2009
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 C11, C12 and C44 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.
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
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2009