Formation of vacancy-type defects in titanium nickelide

In this report we briefly review the current state-of-the-art and challenges in determining point defect properties from first-principles calculations as well as from experimental measurements in titanium nickelid. . Based on the vacancy formation energy and their activation energy for vacancy migration in TiNi, vacancy mediated diffusion mechanism was examined. The behavior of vacancy defects in the TiNi structural phase transition has been described.