Computational Modeling of Cation Diffusion in Isolated Nanocrystals of Mixed Uranium, Plutonium and Thorium Dioxides
Preprint
- 8 May 2025
- preprint
- Published by MDPI AG in Preprints.org
Abstract
Classical molecular dynamics simulation of cation diffusion in isolated crystals (UxPuyTh1xy)O2 bounded by a free surface was performed. It was shown that in the bulk of the same model crystallite the diffusion coefficients of cations of all types were practically identical. At the same time, the cation diffusion coefficients changed with the melting temperature of nanocrystals, which increased with increasing thorium content. At a given temperature, the diffusion coefficients were the higher, the lower were the melting points of the (UxPuyTh1xy)O2 crystallites. The temperature dependences of the diffusion coefficients in crystallites of different compositions converged when using coordinates normalized to the melting points.Keywords
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This publication has 79 references indexed in Scilit:
- Transformation of electron density distribution induced by the cation point defects in uranium dioxideJournal of Radioanalytical and Nuclear Chemistry, 2020
- Charge Optimized Many Body (COMB) potentials for simulation of nuclear fuel and cladComputational Materials Science, 2018
- Dependence of pressure on elastic, electronic and optical properties of CeO2 and ThO2: A first principles studyComputational Materials Science, 2011
- Atomistic simulations of void migration under thermal gradient in UO2Acta Materialia, 2010
- Defect energetics and Xe diffusion in UO2 and ThO2Acta Materialia, 2009
- Thermodynamics of melting and freezing in small particlesSurface Science, 1995
- Fabrication and testing of uranium nitride fuel for space power reactorsJournal of Nuclear Materials, 1988
- Experimental and thermodynamic evaluation of the melting behavior of irradiated oxide fuelsJournal of Nuclear Materials, 1985
- Oxygen diffusion in UO2−xJournal of Nuclear Materials, 1981
- Ideal solution behavior and heats of fusion from the UO2-PuO2 phase diagramJournal of Nuclear Materials, 1967