Atomistic simulation of martensite microstructural evolution during temperature driven <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline" id="d1e1307" altimg="si1.svg"><mml:mrow><mml:mi>?</mml:mi><mml:mo>?</mml:mo><mml:mi>?</mml:mi></mml:mrow></mml:math> transition in pure titanium

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