Imperial College London


Faculty of EngineeringDepartment of Materials

BCH Steele Chair in Energy Materials



+44 (0)20 7594 6730r.grimes




B303cBessemer BuildingSouth Kensington Campus






  • NERC
  • AWE
  • National Nuclear Laboratory
  • British Energy
  • US DoE
  • Health and Safety Executive
  • Westinghouse
  • Institute for Transuranic Elements, European Union Joint Research Centre Karlsruhe


 The main focus concerns the application of atomic scale computer simulation to problems associated with the physics and chemistry of industrially significant ceramic materials, and particularly their interaction with defects and molecules.  The methods used 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.  Specific 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.

Further details of the research carried out by my group can be found at


  • Invited speaker, Radiation Effects in Insulators Meeting, 28 August-2 September 2005, Santa Fe, NM, USA
  • Invited speaker, Intelligent Processing and Manufacturing of Materials, 19-22 July 2005, Monterey, CA, USA
  • Keynote Speaker, Engineering Conferences International, Nonstoichiometric Compounds, 3-8 April 2005, Hawaii, USA
  • Invited Speaker, Advanced Materials & Nanotechnology, 6-11 February 2005, Christchurch, NZ
  • Leader, Gordon Conference, Solid State Studies in Ceramics, 8-13 August 2004, Meriden, NH, USA
  • Invited speaker and session chair, American Ceramic Society Meeting, 18-21 March 2004, IN, USA
  • Invited speaker, National Centre for Scientific Research "Demokritos" Institute for Microelectronics, 12 March 2004, Greece
  • Invited speaker, Engineering Conferences International, Alternative Nuclear Wasteforms, 18-23 January 2004, Alaska, USA
  • Co-organiser, Materials Models and Simulations for Nuclear Fuels workshop, 9-10 June 2003, Santa Fe, NM, USA
  • Co-organiser of the symposium on structure-property relationships of oxide surfaces and interfaces at the 2002 Materials Research Society Fall Meeting, Boston MA, USA

Research Staff


Research Student Supervision

Jay,EE, Atomic Scale Modelling of Phosphate Mineral Phases for Waste Form Development

Phillips,JD, Materials for integrated immobilisation and capture of aqueous radionuclides