Activation volumes of oxygen self-diffusion in fluorite structured oxides
SRG Christopoulos and A Kordatos and MWD Cooper and ME Fitzpatrick and A Chroneos, MATERIALS RESEARCH EXPRESS, 3, 105504 (2016).
Fluorite structured oxides are used in numerous applications and as such it is necessary to determine their materials properties over a range of conditions. In the present study we employ molecular dynamics calculations to calculate the elastic and expansivity data, which are then used in a thermodynamic model (the cB Omega model) to calculate the activation volumes of oxygen self-diffusion coefficient in ThO2, UO2 and PuO2 fluorite structured oxides over a wide temperature range. We present relations to calculate the activation volumes of oxygen self- diffusion coefficient in ThO2, UO2 and PuO2 for a wide range of temperature (300-1700 K) and pressure (-7.5 to 7.5 GPa).
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