Elasticity versus phase field driven motion in the phase field crystal model

TL;DR

This paper examines the limitations of the phase field crystal model in accurately representing elastic and diffusive behaviors, proposing two new theories to improve physical realism and dislocation dynamics simulation.

Contribution

It introduces two alternative theories that separate elastic distortion from phase field effects, enhancing the model's ability to simulate dislocation motion accurately.

Findings

New model accounts for relative dislocation motion

Classical model's non-physical relaxation identified

Preliminary implementation of explicit coupling

Abstract

The inherent inconsistency in identifying the phase field in the phase field crystal Theory with the material mass and, simultaneously, with material distortion is discussed. In its current implementation, elastic relaxation in the phase field crystal occurs on a diffusive time scale through a dissipative permeation mode. The very same phase field distortion that is included in solid elasticity drives diffusive motion, resulting in a non physical relaxation of the phase field crystal. We present two alternative theories to remedy this shortcoming. In the first case, it is assumed that the phase field only determines the incompatible part of the elastic distortion, and therefore one is free to specify an additional compatible distortion so as to satisfy mechanical equilibrium at all times (in the quasi static limit). A numerical solution of the new model for the case of a dislocation dipole shows that, unlike the classical phase field crystal model, it can account for the known law of relative motion of the two dislocations in the dipole. The physical origin of the compatible strain in this new theory remains to be specified. Therefore, a second theory is presented in which an explicit coupling between independent distortion and phase field accounts for the time dependence of the relaxation of fluctuations in both. Preliminary details of its implementation are also given.