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

• Published in: Solid state ionics Vol. 355; p. 115424
• Main Authors: Grieshammer, Steffen, Momenzadeh, Leila, Belova, Irina V., Murch, Graeme E.
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 01.11.2020; Elsevier BV
• Subjects: Bulk modulus; Cerium oxides; Electric fields; Empirical pair potentials; Free energy; Gadolinium oxides; Heat conductivity; Heat of formation; Ion currents; Ion migration; Ionic conductivity; Ions; Molecular dynamics; Molecular physics; Properties (attributes); Pure and doped ceria; Thermal conductivity; Thermal expansion; Molecular dynamics; Thermal expansion; Thermal conductivity; Empirical pair potentials; Pure and doped ceria; Ionic conductivity
• ISSN: 0167-2738; 1872-7689
• 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. •First detailed molecular dynamics simulations for calculation of thermal conductivity in pure and doped ceria•Temperature dependence of thermal conductivity and the effect of doping•Simulation of ionic conductivity in doped ceria using various pair potentials•Critical assessment of pair potential sets for simulation of defect and transport properties in ceria•Validation of simulated results by experimental and ab-initio data