Evaluation of the elastic field in phase-field crystal simulations

TL;DR

This paper evaluates methods to accurately determine the elastic field in phase-field crystal simulations, introducing a novel routine that improves upon existing approaches and clarifies the elasticity representation in classical PFC models.

Contribution

It presents a new numerical routine for evaluating elastic fields in PFC models, addressing limitations of current methods and analyzing residual stress effects.

Findings

The new routine overcomes limitations of existing methods.

Residual stress effects are characterized at equilibrium.

Elastic fields are explicitly evaluated in key defect cases.

Abstract

The phase-field crystal model (PFC) describes crystal structures at diffusive timescales through a periodic order parameter representing the atomic density. One of its main features is that it naturally incorporates elastic and plastic deformation. To correctly interpret numerical simulation results or devise extensions related to the elasticity description, it is important to have direct access to the elastic field. In this work, we discuss its evaluation in classical PFC models based on the Swift-Hohenberg energy functional. We consider approaches where the stress field can be derived from the microscopic density field (i.e., the order parameter), and a simple novel numerical routine is proposed. By numerical simulations, we demonstrate that it overcomes some limitations of currently used methods. Moreover, we shed light on the elasticity description conveyed by classical PFC models, characterizing a residual stress effect present at equilibrium. We show explicitly and discuss the evaluation of the elastic fields in prototypical representative cases involving an elastic inclusion, a grain boundary, and dislocations.