Displacive phase-field crystal model

Eli Alster, K. R. Elder, Peter W. Voorhees

Research output: Contribution to journalArticle

Abstract

A phase-field crystal model that spontaneously undergoes displacive phase transitions is introduced by explicitly studying a two-component two-dimensional square crystal reminiscent of a perovskite. When the intercomponent free energy is a simple polynomial, the crystal undergoes displacive transitions in the (10) and (11) directions. When the interaction is a correlation function, displacements in any direction can occur. This displacive phase-field crystal (DPFC) model maps to Landau-Ginzburg-Devonshire (LGD) theories for ferroelectrics, and the DPFC and LGD models are compared in terms of phase transitions and domain walls. Dynamical simulations of quadrijunctions were also performed and found stable spiraling quadrijunctions and unstable nonspiraling quadrijunctions. Last, domain coarsening across a small-angle grain boundary demonstrates multiple forms of non-mean-curvature-driven growth.

Original languageEnglish (US)
Article number013802
JournalPhysical Review Materials
Volume4
Issue number1
DOIs
StatePublished - Jan 21 2020

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ASJC Scopus subject areas

  • Materials Science(all)
  • Physics and Astronomy (miscellaneous)

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