Crystals are like people - it is the defects that make them interesting. For crystals, these defects can be point defects (vacancies, impurities, interstitial atoms); line defects (dislocations) or planar defects (surfaces, interfaces and grain boundaries). Things get particularly interesting when two different materials are joined together or one material is grown on another. In cases like this, a combination of experiment and theory is the only way to understand what is going on.
Interfaces, particularly, are not simple systems. Often different features are important at different lengthscales and timescales. A wide range of theoretical techniques, from ab initio calculation, through atomistic simulation to mesoscale and continuum modelling is needed. In some cases it is possible to construct a hierarchy of models for the various scales involved; each level supplying the constitutive relations that are needed by the next one up, while the upper levels give the boundary conditions for those below. Life is not always that simple!
A list of current projects and interests is given below (probably not complete). More information on each project can be found by clicking the relevant links
There are opportunities for PhDs in any of the above areas. See the list of projects under PhD projects in the modelling activities website
An MSc course in materials modelling is currently in preparation.John Harding