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Pressure effect on the structural and elastic properties of ternary compounds M2AlC (M = Ti, V, Nb, and Ta); ab initio study

Published online by Cambridge University Press:  04 October 2008

Y. Medkour ,
A. Roumili  and
D. Maouche
Y. Medkour
Affiliation:
Department of Physics, Faculty of sciences, University of Setif, Algeria
A. Roumili
Affiliation:
Department of Physics, Faculty of sciences, University of Setif, Algeria
D. Maouche*
Affiliation:
Department of Physics, Faculty of sciences, University of Setif, Algeria
*
djmaouche@yahoo.fr
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Abstract

Using ab initio calculations, we have performed a study of the hydrostatic pressure effect on the equilibrium volume, lattice parameters, elastic modulus, and elastic anisotropy of selected M2AlC phases with M = Ti, V, Nb, and Ta. The deviations of our calculated volume change are lower than 3% comparing with experimental measurement, lead to a discrepancy in the bulk modulus less than 15%. Our results show a linear pressure dependence of the elastic modulus and the bulk modulus. Shear elastic anisotropy factor increase with the pressure enhancement, while the compressibility anisotropy remains constant around weak values.

Keywords

Type
Research Article
Information
The European Physical Journal - Applied Physics , Volume 44 , Issue 2 , November 2008 , pp. 125 - 129
Copyright
© EDP Sciences, 2008

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