Berlin 2012 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 17: Poster Session

MM 17.85: Poster

Montag, 26. März 2012, 17:00–19:00, Poster B

Ab-initio calculations of mechanical properties of TaxMo1-xN — •Khellil Bouamama — Laboratoire d'optoélectronique et composants, Université Ferhat Abbas, 19000 Sétif, Algeria

First-principles pseudopotential calculations of the lattice constants and of the mechanical properties for TaxMo1-xN alloys with B1-rocksalt structure were carried out. These calculations were performed using density functional perturbation theory (DFPT) within the virtual crystal approximation (VCA) for the disordered alloys and the supercell method (SC) for the ordered alloys. For the exchange-correlation potential the generalized gradient methods (GGA)is used. It is found that the addition of Mo induces a decisively ductile character in the clearly brittle TaN.

Keywords: Ab-initio, VCA, DFPT, nitride materials, elasticity