CALCULATION OF STRUCTURAL AND DEFECT PROPERTIES OF ALPHA-U3O8

被引：28
作者：
BALL, RGJ [1 ]
DICKENS, PG [1 ]
机构：
[1] AEA TECHNOL,HARWELL LAB,DIV MAT & CHEM,HARWELL OX11 0RA,OXON,ENGLAND
来源：
JOURNAL OF MATERIALS CHEMISTRY | 1991年 / 1卷 / 01期
关键词：
COMPUTER SIMULATION; URANIUM-OXYGEN SYSTEM; DEFECTS; INTERATOMIC POTENTIAL;
D O I：
10.1039/jm9910100105
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The results are presented of a theoretical study on alpha-U3O8 using atomistic simulation techniques. Various electronic arrangements have been considered for U3O8 and it was found that a model employing an averaged uranium ion charge, (U5 1/3+)3O8, best reproduces the structural data. Calculations of the energetics of basic defect formation are presented. Anion Frenkel defects are predicted to dominate in the stoichiometric oxide, whilst the formation of non-stoichiometric U3O8-x is demonstrated to occur, at least initially, by the creation of oxygen vacancies.
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页码：105 / 112
页数：8
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