Atomistic simulations of temperature-driven microstructure formation in pure Titanium

Titanium and its alloys undergo temperature-driven martensitic phase transformation leading to the development of very complex microstructures at mesoscale. Optimizing the mechanical properties of these materials requires a deep understanding of the links between the processing parameters and the mechanisms involved in the microstructure formation and evolution. In this work, we study the temperature-induced phase transition from BCC to HCP in pure titanium using an overdamped Langevin dynamics with an empirical interatomic potential. We simulate the transition under different stress conditions and carry a detailed analysis of the final martensitic morphology by using a deformation gradient map that characterizes the local lattice distortion. Our results show how mechanical constraints play a fundamental role in defect and microstructure formation.