Activation volumes of oxygen self-diffusion in fluorite structured oxides

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Abstract

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 cBΩ 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).
Original languageEnglish
Article number105504
JournalMaterials Research Express
Volume3
Issue number10
DOIs
Publication statusPublished - 27 Oct 2016

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