Molecular dynamics simulations, using various boundary conditions, were performed by using an N-body Finnis–Sinclair potential. The structure and energy of the a[100] edge-dislocation, for both bulk and nanoparticles, were investigated. Related behaviors were also revealed, such as dislocation motion activated by temperature, the trapping effect of dislocation upon vacancies, and the critical minimum size of an isolated crystal grain with a stable edge dislocation. Comparisons of elasticity theory and simulation were used to establish the relationship between the atomistic and microscopic scales.

Molecular Dynamics Simulation on Edge Dislocation in the Bulk and Nanoparticles of Iron. H.B.Liu, G.Canizal, S.Jiménez, M.A.Espinosa-Medina, J.A.Ascencio: Computational Materials Science, 2003, 27[3], 333-41