Atomistic simulation of martensite microstructural evolution during temperature driven $\beta \rightarrow \alpha$ transition in pure titanium

TL;DR

This study uses atomistic simulations to explore how temperature and local stress conditions influence the microstructural evolution of martensite during the phase transition in pure titanium, revealing the origins of defects and interface structures.

Contribution

It provides detailed atomistic insights into the microstructure formation mechanisms during the eta to lpha transition in titanium, considering local stress effects.

Findings

Mechanical constraints affect variant selection and defect formation.

Antiphase defects originate from degeneracy shuffling during transition.

Triple junctions influence texture evolution under stress.

Abstract

Titanium and its alloys undergo temperature-driven martensitic phase transformation leading to the development of complex microstructures at mesoscale. Optimizing the mechanical properties of these materials requires an understanding of the correlations 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 by atomistic modeling and investigate the influence of local stress conditions on the final martensite morphology. We simulate the transition under different stress conditions and carry a detailed analysis of the microstructural evolution during transition using a deformation gradient map that characterizes the local lattice distortion. The analysis of final martensite morphologies shows how mechanical constraints influence the number of selected variants and the number/type of defects in the final microstructure. We give insight on the origin and structure of different interfaces experimentally observed, such as inter-variant boundaries and antiphase defects. In particular, we show how antiphase defects originate from the two-fold degeneracy shuffling displacement arriving during the transition and how the triple junction formation drives the texture evolution when local stresses prevent a free shape change of the matrix surrounding the growing martensite nuclei.