Comparing modeling predictions of aluminum edge dislocations: semidiscrete variational Peierls-Nabarro versus atomistics.

Abstract

Multiple computational methods for modeling dislocations are implemented within a high-throughput calculation framework allowing for rigorous investigations comparing the methodologies. Focusing on aluminum edge dislocations, twenty-one classical aluminum interatomic potentials are used to directly model dislocation core structures using molecular dynamics, as well as provide input data for solving the semidiscrete variational Peierls-Nabarro dislocation model. The predicted dislocation core spreading obtained from both computational methods show similar trends across the potentials. Additionally, tests are done to rigorously determine if a recent correction to the Peierls-Nabarro model results in better agreement with the atomistic calculations.