Implementation of the nudged elastic band method in a dislocation dynamics formalism: Application to dislocation nucleation

摘要: 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 nodal mesoscale dynamics formalism. Special care paid develop variational formulation ensure convergence well-defined minimum energy paths. also methodology rigorously parametrize model atomistic data, including elastic, core and stacking fault contributions. To assess validity model, we investigate homogeneous nucleation partial loops aluminum, recovering activation energies loop shapes obtained with calculations extending these lower applied stresses. The present heterogeneous spherical inclusions.