Technology services

Integrated materials modelling

IMMCCFE has world-leading expertise in modelling materials for fusion and nuclear applications. Together with our extensive knowledge of nuclear activation and transmutation, and ability to calculate these for complex geometries and material mixes, this gives unparalleled capability in calculating the effects of a nuclear environment on the properties of structural and functional materials.

While this expertise has arisen from our role in the international fusion programme, we also participate in projects with partners in fission, aerospace, automotive, medical and other fields.


Our computational materials modelling techniques encompass:

  • Large-scale density functional simulations of defect structures in pure metals and alloys
  • Monte Carlo, molecular dynamics and spin lattice dynamics – with state-of-the-art treatment of phenomena driven by magnetic properties
  • Dislocation dynamics
  • Simulations of nuclear interactions of neutrons and other radiation with materials, based on the most extensive nuclear data libraries available


  • First principles screening of complex alloys for nuclear and other applications (Fe-based alloys, steels, tungsten-based alloys, etc.)
  • Calculation of time-evolving transmutation in a high particle flux, and the resulting changes to alloy composition and engineering properties
  • Dislocation dynamics simulations of microstructure and changes of mechanical properties under irradiation
  • Determination of migration mechanisms of vacancies in complex magnetic and non-magnetic alloys, kinetics of phase decomposition of alloys under irradiation
  • DFT and Monte Carlo modelling of phase transitions and phase stability of alloys based on transition metals – iron, tungsten, etc
  • Dislocation-based modelling of nano-structural ODS steels