Implementation of the nudged elastic band method in a dislocation dynamics formalism: Application to dislocation nucleation. (November 2017)

• Record Type: Journal Article
• Authors: Geslin, Pierre-Antoine; Gatti, Riccardo; Devincre, Benoit; Rodney, David
• Is Part Of: Journal of the mechanics and physics of solids. Volume 108(2017:Nov.)
• Page Start: 49
• Page End: 67
• Publication Date: 2017-11
• Subjects: Dislocation dynamics -- Dislocation nucleation -- Nudged elastic band method -- Coherency loss; Mechanics, Applied -- Periodicals; Solids -- Periodicals; Mechanics -- Periodicals; Mécanique appliquée -- Périodiques; Solides -- Périodiques; Mechanics, Applied; Solids; Periodicals; 531.05
• DOI: 10.1016/j.jmps.2017.07.019
• Languages: English
• ISSNs: 0022-5096

Abstract

Abstract: We propose a framework to study thermally-activated processes in dislocation glide. This approach is based on an implementation of the nudged elastic band method in a nodal mesoscale dislocation dynamics formalism. Special care is paid to develop a variational formulation to ensure convergence to well-defined minimum energy paths. We also propose a methodology to rigorously parametrize the model on atomistic data, including elastic, core and stacking fault contributions. To assess the validity of the model, we investigate the homogeneous nucleation of partial dislocation loops in aluminum, recovering the activation energies and loop shapes obtained with atomistic calculations and extending these calculations to lower applied stresses. The present method is also applied to heterogeneous nucleation on spherical inclusions.