Journal
SOLID STATE IONICS
Volume 355, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.ssi.2020.115424
Keywords
Pure and doped ceria; Ionic conductivity; Thermal conductivity; Molecular dynamics; Thermal expansion; Empirical pair potentials
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Funding
- RWTH Aachen University [rwth0557]
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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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