The Atomistic Simulation Group headed by Professor Robin Grimes is based in the Department of Materials at Imperial College London. We use various simulation techniques to predict the atomic scale mechanisms and processes underpinning material properties in order to improve the understanding and design of new materials.

The group uses both quantum mechanical and classical pair-potential approaches to study various systems including:

  • Energy Materials:
    • Fuel cells.
    • Batteries.
    • Nuclear fuel.
    • Nuclear waste.
    • Fusion materials.
  • Semiconductors.
  • Glasses.

Latest News

New Paper - "Thermal conductivity and energetic recoils in UO₂ using a many-body potential model"

We are please to announce a new publication in collaboration with ANSTO on the effect of radiation damage on the thermal conductivity of UO2 using the many-body actinide oxide potential.

A comparison of the damage profile predicted by the many-body potential is made with previous potential models. A significant degradation in thermal conductivity is then predicted as a consequence. The conductivity of amorphous UO2 is also calculated.

Updated details on actinide potential model: error-function for short range cut-off

The page describing the actinide potential model has undergone a minor update. The details of the short range cutoff on the EAM component of the model has been explicitly described. An error function is used to smoothly taper the density term of the EAM to zero at 1.5 Å.

In addition, to demonstrate that a smooth cutoff is achieved the full actinide oxygen interaction for PuO2 ThO2 and UO2 is plotted as a function of interatomic separation. Furthermore, the many-body nature of the model is shown by plotting this interaction with different numbers of coordinating oxygen atoms. The actinide-oxygen bond strength is progressively weakened as the coordination number increases.

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Actinide Potential Model Updated to Allow Simulation of Mixed Oxides

Our recently developed model for actinide oxides has been extended to allow simulations of actinide solid solutions opening the way to simulation of mixed oxide materials relevant to nuclear fuel materials. Learn about v1.1 of the model on actinide potentials page.

Please also see the related article in which the improved model was described:

  • M.W.D. Cooper, S.T. Murphy, P.C.M. Fossati, M.J.D. Rushton and R.W. Grimes, “Thermophysical and anion diffusion properties of (Ux, Th1-x)O2”, Proc. Royal Soc. A, 470 (2014) 20140427. doi: 10.1098/rspa.2014.0427.