Propriétés structurale, élastiques et électronique d'alliages de nitrure des métaux de transitions

Abstract

In this work, the structural properties and elastic properties of nitride metals transitions alloys TixM1-xN and TaxM1-xN or M = V, Zr and Nb as a function of atomic fraction x were investigated using first-principles calculations. The calculations were performed using the virtual cell approximation (VCA) and the SC super-cell within ABINIT code and the coherent potential approximation (CPA) implemented in the EMTO code. Both codes are based on the density functional theory DFT where the parameterization GGA for the exchange and correlation potential is used. The results obtained by the three approximation VCA, SC and CPA are compared with the available experimental results for studied alloys and are in good agreement between them. To improve the agreement between the experimental results obtained in LSPM laboratory of Paris 13 university, a mono-polycrystalline transition was adopted for the elastic constant (C11, C12 and C44) of the TixTa1-xN alloy.