Alster Eli, Elder K R, Hoyt Jeffrey J, Voorhees Peter W
Department of Chemical and Biological Engineering, Northwestern University, Evanston, Illinois 60208, USA.
Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208, USA.
Phys Rev E. 2017 Feb;95(2-1):022105. doi: 10.1103/PhysRevE.95.022105. Epub 2017 Feb 6.
We describe a general method to model multicomponent ordered crystals using the phase-field-crystal (PFC) formalism. As a test case, a generic B2 compound is investigated. We are able to produce a line of either first-order or second-order order-disorder phase transitions, features that have not been incorporated in existing PFC approaches. Further, it is found that the only elastic constant for B2 that depends on ordering is C_{11}. This B2 model is then used to study antiphase boundaries (APBs). The APBs are shown to reproduce classical mean-field results. Dynamical simulations of ordering across small-angle grain boundaries predict that dislocation cores pin the evolution of APBs.
