A Dipole Polarizable Potential for Reduced and Doped CeO2 from First-Principles
Abstract
In this paper we present the parameterization of a new interionic potential for stoichiometric, reduced and doped CeO2. We use a dipole-polarizable potential (DIPPIM) and optimize its parameters by fitting them to a series of DFT calculations. The resulting potential was tested by calculating a series of fundamental properties for CeO2 and by comparing them to experimental values. The agreement for all the calculated properties (thermal and chemical expansion coefficients, lattice parameters, oxygen migration energies, local crystalline structure and elastic constants) is within 10-15% of the experimental one, 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 are not feasible due to their size-limitations.
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