Modeling structural transformations in binary alloys with phase field crystals

Publication Type
Journal Article
Year of Publication
Greenwood, Michael
Ofori-Opoku, Nana
Rottler, Jörg
Provatas, Nikolas
Name of Publication
Physical Review B

We develop a phase field crystal model for structural transformations in two-component alloys. In particular, the interactions between components are described by direct correlation functions that are an extension of those introduced by Greenwood et al. [ Phys. Rev. Lett. 105 045702 (2010)] for pure materials. These correlation functions result in broad density modulations that can be treated with high numerical efficiency, hence enabling simulations of phase transformations between a wide range of crystal structures. A simplified binary alloy model is shown to describe the equilibrium properties of eutectic and peritectic binary alloys in two and three dimensions. The robustness and versatility of this method is demonstrated by applying the model to the growth of structurally similar and dissimilar eutectic lamella and to segregation to defects.