Direct atomistic simulations of metastable state destruction in titanium (β-α martensitic transition) caused by external influences

Large-scale classical molecular dynamics (CMD) is utilized to simulate the β→α phase transition in pure titanium. Samples with a metastable polycrystalline bcc structure are prepared using crystallization from liquid state and subsequent recrystallization at elevated temperatures. Controlling heating-cooling regimes we two different kinds of samples coarse fine grain structures. The were relaxed temperatures noticeably lower than equilibrium β-α temperature. During following cooling down room temperature, transitions α start. With perform CMD study under plain shock wave loading imposed shear deformations. From simulations obtain information about transformation barriers, mechanisms, kinetics. Results suggest that boundaries hamper hcp growth.