Angle-adjustable density field formulation for modeling crystalline microstructures

Abstract

A continuum density-field formulation with particle-scale resolution is constructed to simultaneously incorporate the orientation dependence of interparticle interactions and the rotational invariance of the system, a fundamental but challenging issue in modeling structure and dynamics of a broad range of material systems across variable scales. This generalized phase field crystal type approach is based upon the complete expansion of particle direct correlation functions and the concept of isotropic tensors. Through applications to the modeling of various two- and three-dimensional crystalline structures, our study demonstrates the capability of bond angle control in this continuum field theory and its effects on the emergence of ordered phases, and provides a systematic way of tunable angle analysis for crystalline microstructures.

arXiv comment5 pages, 3 figures, 1 supplemental material

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Cited by in corpus (9)

• Deriving phase field crystal theory from dynamical density functional theory: consequences of the approximations
• Mechanical relaxation and fracture of phase field crystals
• Stress in ordered systems: Ginzburg-Landau type density field theory
• Grain rotation and coupled grain boundary motion in two-dimensional binary hexagonal materials
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• Anomalous grain dynamics and grain locomotion of odd crystals
• Control of phase ordering and elastic properties in phase field crystals through three-point direct correlation
• Mesoscale modeling of deformations and defects in thin crystalline sheets
• Phase Field Crystal model for particles with n-fold rotational symmetry in two dimensions