Computer Simulation of Defects Formation and Equilibrium in Non-stoichiometric Uranium Dioxide

YAKUB, E.; STAICU, Dragos; RONCHI, C.

doi:10.1016/j.jnucmat.2009.01.029

An official website of the European Union How do you know?

Computer Simulation of Defects Formation and Equilibrium in Non-stoichiometric Uranium Dioxide

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,

Language	Citation

Name	Country	City	Type

Datasets

ID	Title	Public URL

Dataset collections

ID	Acronym	Title	Public URL

Scripts / source codes

Description	Public URL

Additional supporting files

File name	Description	File type

Show metadata record Copy citation url to clipboard Download BibTeX

Items published in the JRC Publications Repository are protected by copyright, with all rights reserved, unless otherwise indicated. Additional information: https://ec.europa.eu/info/legal-notice_en#copyright-notice