A many-body potential approach to modelling the thermomechanical properties of actinide oxides

被引：222
作者：
Cooper, M. W. D. [1 ]
Rushton, M. J. D. [1 ]
Grimes, R. W. [1 ]
机构：
[1] Univ London Imperial Coll Sci Technol & Med, Dept Mat, London SW7 2AZ, England
来源：
JOURNAL OF PHYSICS-CONDENSED MATTER | 2014年 / 26卷 / 10期
基金：
英国工程与自然科学研究理事会;
关键词：
nuclear fuel; uranium dioxide; thorium dioxide; plutonium dioxide; actinide oxide; atomistic simulation; molecular dynamics; embedded atom method; MOLECULAR-DYNAMICS SIMULATION; THERMAL-EXPANSION; HIGH-TEMPERATURE; URANIUM-DIOXIDE; INTERATOMIC POTENTIALS; POINT-DEFECTS; UO2; EQUILIBRIUM; DERIVATION; ENERGETICS;
D O I：
10.1088/0953-8984/26/10/105401
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
A many-body potential model for the description of actinide oxide systems, which is robust at high temperatures, is reported for the first time. The embedded atom method is used to describe many-body interactions ensuring good reproduction of a range of thermophysical properties (lattice parameter, bulk modulus, enthalpy and specific heat) between 300 and 3000 K for AmO2, CeO2, CmO2, NpO2, ThO2, PuO2 and UO2. Additionally, the model predicts a melting point for UO2 between 3000 and 3100 K, in close agreement with experiment. Oxygen-oxygen interactions are fixed across the actinide oxide series because it facilitates the modelling of oxide solid solutions. The new potential is also used to predict the energies of Schottky and Frenkel pair disorder processes.
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页数：10
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