MODELS AND SIMULATIONS OF INTERFACES

Abstract
Recent progress in developing and understanding geometric models such as the structural unit model, quasiperiodicity at irrational interfaces and geometric criteria for low interfacial energy are reviewed. Advances in interatomic forces, notably the implementation of models based on electronic structure rather than interatomic potentials to model grain boundaries, are assessed. The use of temperature dependent interatomic forces to model thermodynamic properties of grain boundaries is described briefly. Clear dependencies of the expansions and cleavage energies on the interplanar spacings of incommensurate boundaries are derived using an analytic model and confirmed by full atomistic relaxation for long period commensurate boundaries.