Exploring the Crystal-to-Amorphous Transition in NiTi Using Metadynamics

NiTi is an intriguing intermetallic due to its diverse range of phases and their impact on mechanical properties. In addition to the B2 to B19' phase transition, which is responsible for superelasticity, NiTi is susceptible to a crystal-to-amorphous phase transition due to the presence of larger atoms, such as Nb, or heavy deformation. This transition has been attributed to anti-site defects. Understanding the crystal-to-amorphous transition is important, as most applications of NiTi are based on its crystal structure. The present work attempts to elucidate this transition at the atomistic level using metadynamics simulations.