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- Title
Ab initio study on elastic and thermodynamical properties of Ti<sub>1-x</sub>Zr<sub>x</sub>C.
- Authors
Ramasubramanian, S.; Rajagoplan, M.; Thangavel, R.; Kumar, J.
- Abstract
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.
- Subjects
THERMODYNAMICS; PHYSICS; TITANIUM compounds; TRANSITION metal compounds; ZIRCONIUM compounds
- Publication
European Physical Journal B: Condensed Matter, 2009, Vol 69, Issue 2, p265
- ISSN
1434-6028
- Publication type
Article
- DOI
10.1140/epjb/e2009-00165-8