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

S Ataollahi and MJ Mahtabi, COMPUTATIONAL MATERIALS SCIENCE, 227, 112278 (2023).

DOI: 10.1016/j.commatsci.2023.112278

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.

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