Title : Oxygen diffusion in ThO2-CeO2 and ThO2-UO2 solid solutions from atomistic calculations.

Pub. Date : 2016 Jun 1

PMID : 27193867






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1 Oxygen diffusion in ThO2-CeO2 and ThO2-UO2 solid solutions from atomistic calculations. Oxygen THO complex 2 Homo sapiens
2 Oxygen diffusion in ThO2-CeO2 and ThO2-UO2 solid solutions from atomistic calculations. Oxygen THO complex 2 Homo sapiens
3 We elucidate oxygen diffusivity in ThO2-CeO2 and ThO2-UO2 solid solutions across their whole concentration ranges in the phase diagram using static pair-potential calculations and molecular dynamics simulations. Oxygen THO complex 2 Homo sapiens
4 We elucidate oxygen diffusivity in ThO2-CeO2 and ThO2-UO2 solid solutions across their whole concentration ranges in the phase diagram using static pair-potential calculations and molecular dynamics simulations. Oxygen THO complex 2 Homo sapiens
5 Between pure CeO2 (and UO2) and pure ThO2, oxygen diffusivity is higher in CeO2 (and UO2) due to lower oxygen migration barriers. Oxygen THO complex 2 Homo sapiens
6 Between pure CeO2 (and UO2) and pure ThO2, oxygen diffusivity is higher in CeO2 (and UO2) due to lower oxygen migration barriers. Oxygen THO complex 2 Homo sapiens
7 On the other side of the phase diagram, with the addition of Ce to ThO2 oxygen diffusion decreases due to oxygen vacancy binding with Ce, even though the migration barriers decrease due to the smaller size of Ce than the host Th. Oxygen THO complex 2 Homo sapiens