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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.

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

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