Issue Eur. Phys. J. Appl. Phys. Volume 44, Number 2, November 2008 Page(s) 125 - 129 Section Organic Materials and Devices DOI 10.1051/epjap:2008162 Published online 04 October 2008

Eur. Phys. J. Appl. Phys. 44, 125-129 (2008)
DOI: 10.1051/epjap:2008162

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

Y. Medkour, A. Roumili and D. Maouche

Department of Physics, Faculty of sciences, University of Setif, Algeria

djmaouche@yahoo.fr

Received: 3 March 2008 / Received in final form: 3 July 2008 / Accepted: 11 August 2008 / Published online: 4 October 2008

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.

PACS
62.20.-x - Mechanical properties of solids.
61.50.Lt - Crystal binding; cohesive energy.

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