Atomic-scale computer simulation of functional materials: methodologies and applications
A. Chroneos, Imperial College London, UK and University of Cambridge, UK
C.L. Bishop, D.C. Parfitt and R.W. Grimes, Imperial College London, UK
Abstract: Computer modelling techniques have become significantly more valuable in the study of functional materials for energy applications over the past decades. The first section of this chapter reviews the main methodologies that can be used to investigate the defect processes of energy materials. Examples illustrating the application of modelling techniques to (i) ionically conducting complex oxides and (ii) random semiconductor alloys follow. In the final section, we briefly project to ...