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.
YAKUB E.;
STAICU Dragos;
RONCHI C.;
2009-06-05
ELSEVIER SCIENCE BV
JRC52464
0022-3115,
https://publications.jrc.ec.europa.eu/repository/handle/JRC52464,
10.1016/j.jnucmat.2009.01.029,
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