Simulation of martensitic microstructure

The defects appearing during the process of martensitic transformation from bcc austenite to a microtextured hcp martensite are examined, with reference to molecular dynamics simulations in zirconium. The simulations involve cooling from the high temperature austenitic bcc phase. A variety of geometric defects are identified, with the structure and dynamics being understood in terms of vicinal twin boundaries and dislocations. These defects are classified as either geometrically necessary or nanoscale effects, and the evolution of the material in response to annealing and external stress is described. The observed mechanism for twin boundary motion under applied strees involves a combination of stress concentration by preexisting sessile dislocation, causing nucleation, motion and absorption of defects in the boundary plane. C 2005 Springer Science + Business Media, Inc