Molecular dynamics simulations of ultralow hysteretic behavior in super-elastic shape memory alloys

Shape memory alloys (SMAs) that exhibit superelasticity with large recoverable strain and small hysteresis are in demand for practical applications, although their synthesis remains a challenge. We introduce metastable engineering to dope conventional SMA solid-solution atoms of relatively high concentration with "weak" local lattice distortion to realize ultralow hysteretic superelasticity. Large-scale molecular dynamic (MD) simulations of NiTi-based SMAs are performed to demonstrate how the presence of 2 ∼ 4 at.% Nb dopants lead to a stress-induced transition from a metastable pretransitional state to a strain-glass state. This is facilitated by a macroscopically homogeneous and continuous phase transformation in the course of superelastic loading and unloading. This spinodal decomposition-like phase transformation process endows SMAs with anhysteretic superelasticity that is insensitive to loading direction and grain size (below 15 nm). These findings show promise of achieving ultralow hysteretic superelasticity with large recoverable strain for SMAs.