Ab initio study of phase stability in theCu-Cr-Zr system | Abstract

The Open Access Journal of Science and Technology


Ab initio study of phase stability in theCu-Cr-Zr system

Author(s): F. Hebal

This work aims to study the structural, energetic and thermal properties of intermetallic compounds that precipitate in the Cu-Cr-Zr system, by an abinitio method called pseudopotential computation, as well as the quasi-harmonic model of Debye. The pseudopotential method is implemented in the Quantum Espresso code(QE) developed by S. Baroni et al [1] for the study of the physical properties of materials. We are interested in the following compounds C15b -Cu5Zr, C11b-CuZr2, L12 -CuZr3, DO3 -CuZr3, C14-Cr2Zr, C15-Cr2 Zr and B2-CuZr. Before undertaking the study of the different alloys, we studied the structural properties of the different structures of Cu, Cr and Zr simple metals. to start the calculation from a correct structure. Indeed, for each metal, the results found compared to those given by the literature showed a good agreement.

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