@article{09f33609e6ab42dca84655300f0a7ccf,
title = "Thermodynamic calculations of oxygen self-diffusion in mixed-oxide nuclear fuels",
abstract = "Mixed-oxide fuels containing uranium with thorium and/or plutonium may play an important part in future nuclear fuel cycles. There are, however, significantly less data available for these materials than conventional uranium dioxide fuel. In the present study, we employ molecular dynamics calculations to simulate the elastic properties and thermal expansivity of a range of mixed oxide compositions. These are then used to support equations of state and oxygen self-diffusion models to provide a self-consistent prediction of the behaviour of these mixed oxide fuels at arbitrary compositions.",
keywords = "Equations of state, Fuels, Molecular dynamics, Nuclear fuels, Uranium, Uranium dioxide",
author = "Parfitt, {D. C.} and Cooper, {M. W.D.} and Rushton, {M. J.D.} and Christopoulos, {S. R.G.} and Fitzpatrick, {M. E.} and A. Chroneos",
note = "Funding Information: MWDC is funded by the Department of Energy (DoE), Office for Nuclear Energy, Nuclear Energy Advanced Modelling and Simulation (NEAMS) program. SRGC, MEF and AC are grateful for funding from the Lloyd's Register Foundation, a charitable foundation helping to protect life and property by supporting engineering-related education, public engagement and the application of research Publisher Copyright: {\textcopyright} The Royal Society of Chemistry 2016.",
year = "2016",
month = jul,
day = "29",
doi = "10.1039/c6ra14424a",
language = "English",
volume = "6",
pages = "74018--74027",
journal = "RSC Advances",
issn = "2046-2069",
publisher = "Royal Society of Chemistry",
number = "78",
}