2023/07/03 by Maik Punke, Punke, Maik, Vidar Skogvoll +3
Engineering · Materials Science · #Aluminum Alloy Microstructure Properties #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Mesoscale and Nanoscale Physics (cond-mat.mes-hall) #Metallurgy and Material Forming #Solidification and crystal growth phenomena
paper · pdf · doi:10.48550/arxiv.2307.00981
openalex publication_date 2023/07/03 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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.