title: Simulation of screw dislocation motion in iron by molecular dynamics simulations.
abstract: Molecular dynamics (MD) simulations are used to investigate the response of a/2<111> screw dislocation in iron submitted to pure shear strain. The dislocation glides and remains in a (110) plane; the motion occurs exclusively through the nucleation and propagation of double kinks. The critical stress is calculated as a function of the temperature. A new method is developed and used to determine the activation energy of the double kink mechanism from MD simulations. It is shown that the differences between experimental and simulation conditions lead to a significant difference in activation energy. These differences are explained, and the method developed provides the link between MD and mesoscopic simulations.
authors.affiliation: Electricité de France, Research and Development, Department MMC, Les Renardières, F-77818 Moret sur Loing, France.
authors.forename: Christophe
authors.initials: C
authors.lastname: Domain
authors.forename: Ghiath
authors.initials: G
authors.lastname: Monnet