A method of analysis, at the continuum-scale, of molecular dynamics simulations of dislocation–defect interactions was presented. It was shown how the applied work could be decomposed into its elementary components: the elastic strain energy, the dissipated work against the Peierls stress and the curvature energy needed to enable the dislocation, pinned by the defect, to bow out. While the dissipated work was entirely extracted from the system in molecular statics, the elastic and curvature energies contribute to a large increase in the internal energy. The curvature energy was evaluated and compared with predictions of the line tension model. This analysis allows the calculation of the dislocation–defect interaction energy and the determination of the predominant features in the unpinning process.

Mechanical and Energetical Analysis of Molecular Dynamics Simulations of Dislocation–Defect Interactions. G.Monnet: Acta Materialia, 2007, 55[15], 5081-8