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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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