Molecular dynamics stimulation of deformation and failure of metal alloys

Abstract

In the field of engineering practices, metal alloys are commonly used as structural materials for its required application. Therefore, molecular dynamic simulation is a type of computational simulation method for modelling materials without the need for actual experimentation or resources. In this study, both γ-TiAl and α2-Ti3Al phases of single-crystal titanium single-crystal aluminide undergoes tensile or compression loading in different crystal orientation. The molecular dynamic simulations are done using LAMMPS which are then viewed with the aid of OVITO. With this, we can gain insight on how deformations occur in titanium aluminide at room temperature. With these data gathered, we are also able to gain information on how the mechanical behaviour of titanium aluminides changes under tensile or compression loading.