Atomistic Modeling of Kinetics in Intermetallics

Abstract
Phenomenological treatments have been widely used for modeling diffusion-controlled phenomena. There are however cases where such treatments are difficult to handle, either because they require unknown parameters (like transfert coefficients across an interface) or because of the complexity of the dynamics (e.g. displacement cascades in a concentrated alloy under irradiation). An alternative modeling procedure is provided by atomistic simulations. After a brief review of the latter, we will illustrate their application through two problems : the segregation induced by irradiation at sinks in concentrated alloys and the roughening of interfaces in an alloy under plastic deformation or under irradiation.