Optimization of a new interatomic potential to investigate the thermodynamic properties of hypo-stoichiometric mixed oxide fuel U1-y Pu y O2-x.

C Takoukam-Takoundjou,E Bourasseau,M J D Rushton,V Lachet

JOURNAL OF PHYSICS-CONDENSED MATTER(2020)

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摘要
The behaviour of stoichiometric U1-y Pu y O2 compounds used as nuclear fuel is relatively well understood. Conversely, the effects of stoichiometry deviation on fuel performance and fuel stability are intricate and poorly studied. In order to investigate what affect these have on the thermophysical properties of hypo-stoichiometric U1-y Pu y O2-x mixed oxide fuel, new interaction parameters based on the many-body CRG (Cooper-Rushton-Grimes) potential formalism were optimized. The new potential has been fitted to match experimental lattice parameters of U0.70Pu0.30O1.99 (O/M = 1.99) and U0.70Pu0.30O1.97 (O/M = 1.97), where M represents the total amount of metallic cations, through a rigorous procedure combining classical molecular dynamic and classical molecular Monte Carlo simulation methods. This new potential provides an excellent description of the U1-y Pu y O2-x system. Concerning lattice parameter, although fitted on only one Pu content (30%) and two stoichiometries (1.99 and 1.97), our potential allows good predictions compared to available experimental results as well as to available recommendations in wide ranges of O/M ratio, Pu content and temperature. For the U0.70Pu0.30O2-x hypo-stoichiometric system (30% Pu content and O/M ratio ranging from 1.94 to 2.00), some direct properties (lattice parameter and enthalpy) and some derivative properties (linear thermal expansion coefficient and specific heat) were systematically investigated from room temperature up to the expected melting temperatures and a good agreement with experiments is found. Moreover, our potential shows good transferability to the plutonium sesquioxide Pu2O3 system.
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关键词
MOX,Monte Carlo,Cooper-Rushton-Grimes,potential optimization,nuclear fuel
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