The main focus of my work concerns the application of atomic scale computer simulation to problems associated with the physics and chemistry of industrially significant materials, and, in particular their interaction with defects and molecules.

Subjects that are of particular interest include radiation damage, nuclear fuels and waste form behaviour and performance (in collaboration with industry and national laboratories), ionic conductivity and defect processes for fuel cell materials, surface structural processes and interfaces between glass and ceramic materials. The methods used by me and my research group are mainly theoretical, including effective potential and quantum mechanical, static and dynamic techniques, although experimental techniques such as HREM and neutron diffraction have also been used.

Since 2008 I have been the Director of the Imperial Centre for Nuclear Engineering and in 2010 became the Director of the Imperial College Rolls Royce University Technology Centre in Nuclear Engineering. Recently I was appointed Principal Investigator of the Research Council’s UK Nuclear Fission Champion consortium Project. With the intention of encouraging collaboration within the existing academic nuclear research community and to foster links with other nuclear stakeholders both at home and abroad. I also act as Specialist Adviser to the House of Lords Science and Technology Select Committee during its consideration of nuclear research requirements out to 2050. I was the Principal Investigator of the Research Councils, 4-year, £6.5M multi-university initiative "Keeping the Nuclear Option Open", which ran from 2005 until 2010.

Specific research achievements are:

• Predictions of the radiation tolerance of ceramics as nuclear waste forms and as new nuclear fuel matrix materials. This has been facilitated by the development of a new approach to optimize composition for such purposes.
• Identification of mechanisms responsible for the accommodation and transport processes associated with an extensive range of fission products in uranium oxide, nitride and carbide fuel forms, linked to fuel performance predictions and codes.
• Studies of surface structures and energies, their use in predicting particle morphologies and the influence of surface hydroxylation. An extensive range of material types have been investigated including fluorites, spinels, perovskites pyrochlores and their more complex variants. This has led to surface specific segregation predictions for dopant ions in refractory and nuclear ceramics.
• Demonstration of how atomic scale simulations can be used to interpret HREM micrographs from studies of electroceramics. The application has been to perovskite related electroceramics.
• Contributions to structural and compositional optimization of electrolytes and anode materials for solid oxide fuel cell applications.
• Predictions of nano particle and molecular structures, characteristic vibrational states, thermal properties and electronic structures.
• Electronic properties of defect centres in semiconductors and in ceramics for radiation detection.

Contributions to methodology advances:

• Combining energy minimization and Monte Carlo techniques to generate realistic defect distributions within a super cell.
• Development of a cellular automata code for studies of microstructural evolution based on rules derived from atomistic scale calculations. This creates a direct link between the nano and micro length scales.
• New methods for the derivation of interatomic potentials and polarizabilities based on quantum mechanical and fitting procedures.