Ab initio calculations of the stability of disordered Ti-V-Cr solid solutions and their hydrides

Abstract

The electronic structure of Ti-V-Cr alloys is calculated using the Korringa-Kohn-Rostoker method in the coherent potential approximation. The phase stability of the alloys is investigated as a function of the stoichiometry, the composition, and the hydrogen concentration. The results obtained are in good agreement with the available experimental data and provide an adequate description of the transition from the A 2 phase to the A 1 phase upon saturation of the alloys with hydrogen. For hydrogen-saturated hydrides with a high chromium concentration, the calculations predict magnetic polarization at chromium atoms with a magnetic moment of up to 2μ B .