Evaluation of the elastic field in phase‐field crystal simulations

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.

Location
Deutsche Nationalbibliothek Frankfurt am Main
Extent
Online-Ressource
Language
Englisch

Bibliographic citation
Evaluation of the elastic field in phase‐field crystal simulations ; day:26 ; month:09 ; year:2023 ; extent:8
Proceedings in applied mathematics and mechanics ; (26.09.2023) (gesamt 8)

Creator
Punke, Maik
Skogvoll, Vidar
Salvalaglio, Marco

DOI
10.1002/pamm.202300213
URN
urn:nbn:de:101:1-2023092715185776417262
Rights
Open Access; Der Zugriff auf das Objekt ist unbeschränkt möglich.
Last update
14.08.2025, 10:53 AM CEST

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Associated

  • Punke, Maik
  • Skogvoll, Vidar
  • Salvalaglio, Marco

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