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|Title:||Computer Simulation of Defects Formation and Equilibrium in Non-stoichiometric Uranium Dioxide|
|Authors:||YAKUB E.; STAICU Dragos; RONCHI C.|
|Citation:||JOURNAL OF NUCLEAR MATERIALS vol. 389 p. 119-126|
|Publisher:||ELSEVIER SCIENCE BV|
|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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