Investigation of a Nearly Continuous Phase Transition in Shape Memory Alloy AuZn

Abstract This study investigates the martensitic phase transition in cryogenic shape memory alloy AuZn using ab initio molecular dynamics simulations and thermodynamic integration. AuZn undergoes a B2 cubic to R rhombohedral phase transition at a significantly lower temperature than conventional NiTi-based alloys. The computational methods used in this study demonstrated accuracy for predicting transition temperatures across a wide range, providing a framework for discovering novel shape memory alloys for extreme cryogenic and high-temperature applications.