Aspects of structural and electronic disorder in network materials: approaches to simulation

Abstract

Disorder in solids is one of the critical problems facing exponents of simulation-based studies in the mineral sciences. This thesis presents some novel techniques which can be used to probe the structure and dynamics of such systems under simulation. Two techniques are focussed upon. Firstly, the use of simulated charge as a probe to investigate the bonding and electrochromic properties of materials (particularly tungsten trioxide); secondly, derivation of a novel algorithm (Constrained Linear Maximization) for prediction of transition states by simulation, and its application to diffusion simulations in both crystalline network silicates and silica glass.