The parameterization of a new interionic potential for stoichiometric, reduced and doped CeO2 was presented. A dipole polarizable potential (dipole polarizable ion model) was used and its parameters were optimized by fitting them to a series of density functional theory calculations. The resultant potential was tested by calculating a series of fundamental properties for CeO2 and by comparing them against experimental values. The values for all the calculated properties (thermal and chemical expansion coefficients, lattice parameters, oxygen migration energies, local crystalline structure and elastic constants) were within 10-15% of the experimental ones, an accuracy comparable to that of ab initio calculations. This result suggests the use of this new potential for reliably predicting atomic scale properties of CeO2 in problems where ab initio calculations were not feasible due to their size limitations.

A Dipole Polarizable Potential for Reduced and Doped CeO2 Obtained from First Principles. M.Burbano, D.Marrocchelli, B.Yildiz, H.L.Tuller, S.T.Norberg, S.Hull, P.A.Madden, G.W.Watson: Journal of Physics - Condensed Matter, 2011, 23[25], 255402