Structural transformation of Ti-based alloys during tensile and compressive loading: An insight from molecular dynamics simulations

In this study, we investigated the structural alterations that occur when Ti-based alloys, namely, Tix%Al(100-x)% and Tix%Ni(100-x)%, are subjected to compressive and tensile loading using molecular dynamics simulations. It is found that the Tix%Al(100-x)% and Tix%Ni(100-x)% alloys containing equal ratios (50:50) of the atoms have a higher mechanical strength than those with different atomic compositions. Furthermore, the tensile and compressive stress patterns in the stress-strain curves are correlated with these structural changes. The development of a face-centered cubic (FCC)-like structure in Tix%Al(100-x)% and Tix%Ni(100-x)% alloys is generally associated with an improvement in the tensile strength of the material.