Phase-field-crystal model for ordered crystals

Eli Alster, K. R. Elder, Jeffrey J. Hoyt, Peter W. Voorhees

Research output: Contribution to journalArticle

17 Scopus citations

Abstract

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 C11. 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.

Original languageEnglish (US)
Article number022105
JournalPhysical Review E
Volume95
Issue number2
DOIs
StatePublished - Feb 6 2017

ASJC Scopus subject areas

  • Statistical and Nonlinear Physics
  • Statistics and Probability
  • Condensed Matter Physics

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