Material Properties from ab initio Calculations [Slides]
Summary and Future Direction: Diffusion coefficients - Calculated and compared with experimental viscosity; More work on solid state diffusion coefficients. Heat capacity - Calculated and compared with Ce heat capacity; Need to calculate the solid heat capacity and find more experimental data. Heat of formation - Calculated for one and two Ce atoms; Slab calculations are under way for a surface. Reaction rate - Calculation of a single Ce atom reaction is in progress; Simulations of larger clusters for comparison with ionic reaction experiments. Emissivity and Thermal Conductivity - Single snapshot calculated; Averaging over ionic configurations at different T is in progress.
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