Title: Computer Simulation of Defects Formation and Equilibrium in Non-stoichiometric Uranium Dioxide
Citation: JOURNAL OF NUCLEAR MATERIALS vol. 389 p. 119-126
Publication Year: 2009
JRC N°: JRC52464
ISSN: 0022-3115
URI: http://publications.jrc.ec.europa.eu/repository/handle/JRC52464
DOI: 10.1016/j.jnucmat.2009.01.029
Type: Articles in periodicals and books
Abstract: Formation and stability of different types of clusters in hyperstoichiometric UO2+x, including Willis¿s 2:2:2 interstitial dimers as well as cuboctahedral tetra- and pentamers are investigated under static and dynamic conditions based on a partly-ionic model. A ¿Free Hopping Approximation¿ for small polarons is proposed and implemented in a molecular dynamic simulation computer code. Lattice parameter and other equilibrium properties of UO2+x are calculated and compared with existing experimental data in a wide range of temperature and stoichiometry.
JRC Directorate:Nuclear Safety and Security

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