Quantum-Mechanical Simulation of the Defects Influence on the Shear Rupture in γ-TiAl

Abstract

The effect of point defects on the shear rupture resistance in titanium aluminide is investigated by the density functional theory and pseudopotential methods. Vacancies, as well as substitution atoms – tungsten and chromium were considered as points defects. The shear was simulated in the(111) slip plane for two directions, namely [110] and [11-2]. It is shown that for a {111}<110> sliding system, vacancies significantly reduce the shear resistance. However, when alloying element occupies a titanium vacancy, it can partially compensate for this negative effect.