Microstructural mechanisms of hysteresis and transformation width in NiTi alloy from molecular dynamics simulations

Martensitic transformations in shape memory alloys are often accompanied by thermal hysteresis, and engineering this property is of prime scientific interest. The martensitic transformation can be characterized as thermoelastic, where the extent of the transformation is determined by a balance between thermodynamic driving force and stored elastic energy. Here we used molecular dynamics simulations of the NiTi alloy to explore hysteresis-inducing mechanisms and thermoelastic behavior by progressively increasing microstructural constraints from single crystals to bi-crystals to polycrystals. In defect-free single crystals, the austenite-martensite interface moves unimpeded with a high velocity. In bi-crystals, grain boundaries act as significant obstacles to the transformation and produce hysteresis by requiring additional nucleation events. In polycrystals, the transformation is further limited by the thermoelastic balance. The stored elastic energy can be converted to mechanisms of non-elastic strain accommodation, which also produce hysteresis. We further demonstrated that the thermoelastic behavior can be controlled by adjusting microstructural constraints.