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Jeudi 30 Juin 2011 - I. Bleskov - Theoretical investigation of elastic properties of new refractory RuAl-based alloys

par LABGPM - publié le

Jeudi 30 Juin 2011 - 14h30

Theoretical investigation of elastic properties of new refractory RuAl-based alloys

Ivan Bleskov, post-doctorant au Centre Interuniversitaire de Recherche et d’Ingénierie des Matériaux, Ecole Nationale Supérieure des Ingénieurs en Arts Chimiques et Technologiques, Institut National Politechnique de Toulouse, Toulouse, France

Abstract :

The exact muffin-tin orbitals (EMTO) method is a state-of-the-art approach that allows exact calculation of the one-electron Kohn-Sham states, and consequently the one-electron total energy, for optimized overlapping muffin-tin potentials by using a Green’s function formalism. In combination with the coherent potential approximation (CPA) EMTO opens unique possibilities in the field of computational alloy theory. The most important and prominent feature of the EMTO method is that this approach is suitable for the study of different properties in ordered systems, in alloys with chemical disorder as well as in alloys with both chemical and magnetic disorder.
In present work the ab initio EMTO-CPA total energy calculations have been used to study the elastic properties, ground state parameters and electronic structure of substitutional refractory (Ru,Me)Al alloys (Me = Ni, Co, Ir, Fe). It was observed that the elastic constants exhibit pronounced peculiarities in case of Ni, Co and Ir alloying, which were ascribed to electronic topological transitions. This suggestion is supported by the electronic structure and the Fermi surface calculations in whole concentration range. On the basis of obtained results it becomes possible to specify the concentration ranges where the elastic properties are optimum.