Computer Simulation of Plastic Deformation in Tial Alloys in the Presence of Chromium

Abstract

Quantum-mechanical calculations were used to investigate shear rupture in intermetallic titanium aluminide (TiAl) alloys in the presence of vacancy or chromium dopant. The substitution of both Ti and Al atoms by Cr atoms in the γ-TiAl crystal lattice was considered. The simulation of shear was carried out in the (111) slip plane along two directions, namely the [110] and [11-2]. The decrease in the shear resistance of the defects present in the γ-TiAl lattice was estimated. It was shown that when chromium occupies a titanium vacancy, it can compensate for this defect by increasing the shear modulus for the {111} <110> slip system.

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

“…The values of bulk modulus are also in good agreement with experimental and calculated data. The results of the test calculation are presented in our previous work [14].…”