Materials modelling from first principles stands on the foundation of the science of crystal structures and energetics, built up with the rather straightforward science of point defects, but is crowned with the complexities of the science of grain boundaries and topological defects, such as dislocations and dislocations. Even in simple and much investigated solids such as silicon it has not yet been possible to link macroscopic behaviour to the underlying defects because of the enormous range of length scales that must be transcended to do this.
- science of point defects in graphite, graphene and carbon nanotubes
- the dislocation theory of topological changes in graphite
- structure and properties of grain boundaries in graphite
- the electrochemistry of graphene
- the Matter Compiler