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, Ti x % Al (100- x )% and Ti x % Ni (100- x )% , are subjected to compressive and tensile loading using molecular dynamics simulations. It is found that the Ti x % Al (100- x )% and Ti x % 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 Ti x % Al (100- x )% and Ti x % Ni (100- x )% alloys is generally associated with an improvement in the tensile strength of the material. Graphical abstract