A genetic algorithm for predicting the structures of interfaces in multicomponent systems.

Recent years have seen great advances in our ability to predict crystal structures from first principles. However, previous algorithms have focused on the prediction of bulk crystal structures, where the global minimum is the target. Here, we present a general atomistic approach to simulate in multicomponent systems the structures and free energies of grain boundaries and heterophase interfaces with fixed stoichiometric and non-stoichiometric compositions.

Langevin equations for fluctuating surfaces.

Exact Langevin equations are derived for the height fluctuations of surfaces driven by the deposition of material from a molecular beam. We consider two types of model: deposition models, where growth proceeds by the deposition and instantaneous local relaxation of particles, with no subsequent movement, and models with concurrent random deposition and surface diffusion. Starting from a Chapman-Kolmogorov equation the deposition, relaxation, and hopping rules of these models are first expressed as transition rates within a master equation for the joint height probability density function.