Journal
PHYSICA B-CONDENSED MATTER
Volume 406, Issue 19, Pages 3631-3635Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.physb.2011.06.058
Keywords
Transition metal carbides and nitrides; Electronic properties; Elastic constants; Ab initio
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Funding
- National Natural Science Foundation of China [11047113]
- Science Foundation for Youth of Liaocheng University [X09045]
- research foundation of Shandong Provincial Education Department of China [J08LI13]
- Science Foundation for Distinguished Young scientist of Shandong Province [2008BS04036]
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The structural, electronic and elastic properties of TiCxN1-x, ZrxNb1-xC and HfCxN1-x alloys have been investigated by using the plane-wave pseudopotential method within the density-functional theory. The calculations indicate that the variations of the equilibrium lattice constants and bulk modulus with the composition are found to be linear. The calculated elastic constants C-44 and shear constants as a function of alloy concentration reveal the anisotropic hardness of these compounds. The partial and total density of states (DOS) for the binary and ternary compounds had been obtained, and the metallic behavior of these alloys had been confirmed by the analysis of DOS. Crown Copyright (C) 2011 Published by Elsevier B.V. All rights reserved.
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