Ionic and thermal conductivity of pure and doped ceria by molecular dynamics

S Grieshammer and L Momenzadeh and IV Belova and GE Murch, SOLID STATE IONICS, 355, 115424 (2020).

DOI: 10.1016/j.ssi.2020.115424

Numerous parametrizations of pair potentials have been developed to investigate various properties of pure and doped ceria in recent decades. In this paper, we assess frequently applied sets of pair potentials for pure and gadolinia doped ceria with respect to the prediction of the bulk properties lattice parameter, bulk modulus, and thermal expansion coefficient as well as defect properties including defect formation energies, defect interactions and anion migration energy. We furthermore apply molecular dynamics simulations to obtain the thermal and ionic conductivity of the material using the Green-Kubo and electric field methods, respectively. We found that none of the applied potentials is able to reproduce all of the monitored properties correctly. Nonetheless, we provide a recommendation of suitable potential sets for different applications.

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