Developing the Modified Embedded Interatomic Potential for Atomistic Simulations in Ni-Ti-Hf System

The NiTiHf alloy, owing to its superior mechanical behavior over the parent alloy NiTi (nitinol) has received a considerable attention in recent years as a promising alternative for shape memory and super-elastic applications. The substantial mechanical strength, and wide variability in martensitic transformation temperature of NiTiHf shape memory alloy have enabled its applications in numerous sectors ranging from bio-medical to aviation industries. However, the lack of atomic level understanding during its micro-structural engineering is inhibiting its further applicabilities. To unlock the atomic level information for an efficient shape memory application requires an interatomic potential to perform the atomistic simulations with a high predictive accuracy. Herein, we discuss the development of an optimized interatomic potential for NiTiHf system within the framework of modified embedded atom method (MEAM).