An atomistic study of self-accommodation martensite morphologies and microstructure evolution during forward and reverse martensitic transformations in single crystal and bicrystal NiTi alloys

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

“…On the contrary, nothing prevents simulation of growth if both phases already co-exist in the simulation cell as was done in [36]. Nevertheless, most MD studies on the martensitic transformation in NiTi started from a simulation cell containing only austenite or martensite phases and the transformation was triggered by taking the system very far from T 0 , with temperature ramp rates orders of magnitude higher than those used in experiment [26,[30][31][32][33][34]37]. This does not allow time for well-defined austenite-martensite interfaces to form, and in addition, the large bulk thermodynamic driving force dominates any potential thermoelastic equilibrium.…”

“…NiTi alloys have become a good candidate for MD simulations due to the development of several interatomic potentials able to capture both the stress-and temperature-induced martensitic transformations [24][25][26][27][28]. As a result, a number of MD studies on a wide range of topics in NiTi alloys have been performed in recent years [29][30][31][32][33][34][35][36][37][38]. The equiatomic NiTi alloy undergoes a martensitic transformation between a high temperature, cubic B2 phase and a low temperature, monoclinic B19 ′ phase [39].…”