Computer modelling as a technique in materials chemistry

Abstract

We describe both the methodologies and recent applications of atomistic computer modelling techniques in materials chemistry. We discuss first, simulation techniques based on interatomic potentials, where we review the scope of static lattice methods (applied to both perfect and defective crystal structures), molecular dynamics and Monte Carlo techniques. The rôle of electronic structure methods based on both Hartree–Fock and local density functional methods is then reviewed including reference to periodic boundary conditions and embedded cluster calculations. We illustrate the range of contemporary applications of modelling methods by accounts of recent work on the simulation of the structures of crystalline and amorphous solids, on the structures and properties of surfaces and interfaces, on the dynamics of ions in solids and, finally, on the challenging problems posed by the development and understanding of catalytic processes.