An interatomic potential for ternary NiTiHf shape memory alloys based on modified embedded atom method

[Display omitted] •An interatomic potential based on 2NN MEAM was developed for ternary NiTiHf high temperature shape memory alloy, and its constituent unary and binary systems.•Via MD simulations using the developed MEAM potential, lattice constants of austenitic B2 and martensitic B19ʹ structures of NiTiHf, accurately were calculated.•Temperature-induced phase transformation of NiTiHf was simulated using MD and transformation temperatures of the alloy were obtained.•By using the developed MEAM potential, the stress–strain responses of superelastic, martensitic, and mixed phase of NiTiHf were captured by MD simulations. NiTi-based high temperature shape memory alloys (HTSMAs) can operate in high temperature applications, where binary NiTi cannot function. NiTiHf is among the most popular HTSMAs due to its lower preparation cost and good thermal stability. Various aspects of material properties of NiTiHf and the effect of different factors, such as composition, heat treatment and precipitates, on its behavior is yet to be understood. Molecular dynamics (MD) simulations can provide insights to acquire such an understanding. However, MD simulations of NiTiHf have not been possible due to the absence of a reliable interatomic potential, which is a necessary tool for such simulations. In this study, density functional theory (DFT) simulations were employed and a ternary Second Nearest Neighbor Modified Embedded Atom Method (2NN MEAM) potential was calibrated for NiTiHf. To perform this study, the related unary and binary potentials were calibrated by fitting the values of their reproduced physical properties to the DFT results. The final ternary MEAM potential was checked for reliability and transferability by performing MD simulations. The results showed that the developed potential can appropriately capture the temperature-induced and stress-induced martensitic phase transformations in NiTiHf.