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A new reactive force field to describe proton diffusion within thesolid-oxide fuel cell material BaZrO3 has been derived. Using a quantummechanical potential energy surface, the parameters of an interatomic potentialmodel to describe hydroxyl groups within both pure and yttrium-doped BaZrO3have been determined. Reactivity is then incorporated through the use of theempirical valence bond model. Molecular dynamics simulations (EVB-MD) have beenperformed to explore the diffusion of hydrogen using a stochastic thermostatand barostat whose equations are extended to the isostress-isothermal ensemble.In the low concentration limit, the presence of yttrium is found not tosignificantly influence the diffusivity of hydrogen, despite the proton havinga longer residence time at oxygen adjacent to the dopant. This lack ofinfluence is due to the fact that trapping occurs infrequently, even when theproton diffuses through octahedra adjacent to the dopant. The activation energyfor diffusion is found to be 0.42 eV, in good agreement with experimentalvalues, though the prefactor is slightly underestimated.

Reactive Force Field for Proton Diffusion in BaZrO3 using an empirical valence bond approach