Computer simulation of defects formation and equilibrium in non-stoichiometric uranium dioxide

被引：60
|
作者：
Yakub, E. [1 ]
Ronchi, C. [2 ]
Staicu, D. [2 ]
机构：
[1] Odessa State Econ Univ, Dept Comp Sci, UA-65082 Odessa, Ukraine
[2] Commiss European Communities, Joint Res Ctr, Inst Transuranium Elements, D-76125 Karlsruhe, Germany
来源：
JOURNAL OF NUCLEAR MATERIALS | 2009年 / 389卷 / 01期
关键词：
U4O9; DIFFRACTION; PARAMETERS; SYSTEMS;
D O I：
10.1016/j.jnucmat.2009.01.029
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Formation and stability of different types of clusters in hyperstoichiometric UO(2+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 UO(2+x), are calculated and compared with existing experimental data in a wide range of temperature and stoichiometry. (c) 2009 Elsevier B.V. All rights reserved.
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页码：119 / 126
页数：8
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