Molecular dynamics simulations of deformation and failure of TiAl alloys

Abstract

Molecular dynamics simulations are done on materials as part of computational materials science in modelling actual materials without having to spend resources on actual experimentations. In this study, titanium aluminides in the phase of α2-Ti3Al and γ-TiAl are being put through different loading conditions in a uniaxial direction, under different temperatures and strain rates, to determine the change in the bulk mechanical properties. The models are run through various simulations using LAMMPS and the resulting deformations are viewed through Ovito. Some of the findings include the mismatch in interatomic potentials when modelling certain phase of titanium aluminides, and the differences in behaviour between both α2-Ti3Al and γ- TiAl phases when subjected to the same conditions. The results of this study validate the conclusions drawn in several other studies for γ-TiAl, and the results for α2-Ti3Al may be used in further in-depth investigations.