A series of molecular dynamics simulations using various deliberated boundary conditions were performed by using N-body Finnis–Sinclair potential. Structure and energy of the a0 [100] edge-dislocation for both the bulk and nano-particles of Fe were investigated in detail. Further, many related behaviors were revealed, especially, dislocation motion activated by temperature, trapping effect of dislocation on vacancy, and critical minimum size of isolated crystal grain with a stable edge dislocation. Additionally, comparisons between elasticity theory and simulation were comprehensively performed in order to establish the relationship between atomistic and microscopic scales.

Molecular Dynamics Simulation of 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