From coherent to semicoherent—Evolution of precipitation crystallography in an fcc/bcc system

Abstract How are crystallographic features developed in phase transformation systems with anisotropic misfits (e.g., bcc/fcc systems)? Comprehensive knowledge about this question is still very limited, which impedes the thorough understanding and the quantitative modeling of microstructure evolution. In this work, we simulated the early stage growth of a Cr precipitate (bcc) in a Cu matrix (fcc) by combining Monte Carlo and molecular dynamics. The simulation results reveal fine details about the evolution of crystallographic features, including the orientation relationship (OR) between the two phases, the precipitate morphology, and the interfacial dislocation structures. The governing event during the evolution process is the generation of a dominant set of dislocations. The selection of the dominant dislocations is rationalized based on minimization of the interfacial energy in the major facet, which contains a single set of dislocations. The initial OR between the coherent precipitate and the matrix is close to the Nishiyama–Wassermann OR. In response to the generation of the dominant dislocations, the OR jumps towards the ideal OR corresponding to the O-line condition, which is close to the Kurdjumov–Sachs OR. This tendency reflects the experimental observations in a Cu-Cr system and provides helpful insight into the actual evolution of crystallographic features.