Computer simulation of uranium oxide phases
作者:
RobertA. Jackson,
JamesE. Huntington,
RichardG. J. Ball,
期刊:
Radiation Effects and Defects in Solids
(Taylor Available online 1995)
卷期:
Volume 134,
issue 1-4
页码: 161-164
ISSN:1042-0150
年代: 1995
DOI:10.1080/10420159508227205
出版商: Taylor & Francis Group
关键词: Computer Simulation;Supercell;Reactor Fuel;Uranates
数据来源: Taylor
摘要:
Results are presented of computer simulation studies of some uranium oxide phases, using two contrasting methods to calculate defect parameters. The first is based on the Mott-Littleton approach, which assumes defects to be in infinite dilution in an otherwise perfect lattice, and the second allows finite defect concentrations to be modelled, using a supercell approach. Two groups of uranium oxide compounds are studied; firstly the mixed oxide reactor fuel (U,Pu)O2, where lattice and defect properties are obtained as a function of Pu concentration, and secondly the alkaline earth metal uranates M3UO6, where the calculation of a complete set of structural data and defect parameters is described, and the dominant mode of intrinsic disorder proposed.
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