Computer Simulation of Interfaces in Ceramics

Abstract

ABSTRACTThe methods for computer simulation of grain boundaries and hetero-interfaces in ceramics have long been available. We review developments in the field in two areas; the study of general grain boundaries and the simulation of hetero-interfaces. In both cases we discuss extrapolation from the symmetric case. We will also consider the validity of the continued use of classical potential models in an age of large-scale quantum calculations.