A molecular dynamics study on formation of the self-accommodation microstructure during phase transformation

Abstract Self-accommodation microstructure, a typical crystallographic texture developed from phase transformation, is often observed in various alloys. In this work, a molecular dynamics simulation was conducted to reveal the fine details of self-accommodation microstructure evolution during the phase transformation from austenite to ferrite in pure iron. The growth and shrinkage of ferrite grains with different orientation relationships (ORs) are interpreted based on the analysis combining the elastic interaction energy and the interfacial energy. It was found that the strain energy determines the priority of potential ORs, while the interfacial energy selects the specific preferred ORs to form. The present atomistic process and energetic interpretation of the self-accommodation microstructure provide helpful insight into phase transformation textures observed in various alloys.