Comparing Modeling Predictions of Aluminum Edge Dislocations: Semidiscrete Variational Peierls-Nabarro Versus Atomistics
LM Hale, JOM, 70, 1100-1105 (2018).
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, 21 classical aluminum interatomic potentials are used to directly model dislocation core structures using molecular dynamics and to provide input data for solving the semidiscrete variational Peierls- Nabarro dislocation model. The predicted dislocation core spreading obtained from both computational methods shows 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.
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