The dynamical simulation of superionic UO2 using shell-model potentials
- 1 March 1994
- journal article
- research article
- Published by Taylor & Francis in Philosophical Magazine Part B
- Vol. 69 (3) , 535-548
- https://doi.org/10.1080/01418639408240127
Abstract
Shell-model molecular dynamics simulation is used to study solid UO2 in the temperature range 250–3100 K where experiments indicate that the material is a superionic conductor. The simulations are based on the interaction models of Jackson et al., and have been used to calculate the temperature-dependent oxygen diffusion coefficient, the spatial distribution of oxygen, and the dynamical structure factors. We find a liquid-like diffusion coefficient and rapidly increasing oxygen disorder in this temperature range. Detailed comparisons with experimental diffusion data and with neutron diffraction and quasi-elastic measurements show that the simulations reproduce the behaviour of the real material with semi-quantitative accuracy.Keywords
This publication has 26 references indexed in Scilit:
- Shell model molecular dynamics calculations of the Raman spectra of molten NaIJournal of Physics: Condensed Matter, 1989
- Recent problems and progress in the study of UO2and mixed UO2–PuO2Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 1987
- Observation of Oxygen Frenkel Disorder in Uranium Dioxide above 2000 K by Use of Neutron-Scattering TechniquesPhysical Review Letters, 1984
- Point defect parameters for β-PbF2 from a computer analysis of measurements of ionic conductivityJournal of Physics and Chemistry of Solids, 1984
- Investigation of anion disorder in PbF2at high temperatures by neutron diffractionJournal of Physics C: Solid State Physics, 1982
- Point defect and electronic properties of uranium dioxideProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1977
- Oxygen and uranium diffusion in uranium dioxide (a review)Journal of Nuclear Materials, 1969
- THE CRYSTAL DYNAMICS OF URANIUM DIOXIDECanadian Journal of Physics, 1965
- Oxygen ion self-diffusion in uranium dioxideJournal of Nuclear Materials, 1961
- Visible and Ultraviolet Absorption Properties of Uranium Dioxide Films*Journal of the Optical Society of America, 1959