Evaluation of Nanoscale Deformation Fields from Phase Field Crystal Simulations

Different methods for evaluation of displacement and strain fields based on phase field crystal (PFC) simulations are shown. Methods originally devised molecular dynamics (MD) or analysis high-resolution microscopy images adapted to a PFC setting, providing access systems discrete atoms, such as in MD, well continuous deformation fields. The latter being achieved by geometrical analysis. As part the study, application prescribed non-affine deformations 3D structural (XPFC) setting is demonstrated an efficient numerical scheme diagrams, as, example, those required stabilize solid/liquid coexistence. present study provides expanded toolbox using versatile method material behavior at atomic scale.