Exploring the sub-stoichiometric behavior of plutonium mononitride

Molecular dynamics and density functional theory simulations are used to predict the lattice and electronic contributions of thermophysical properties for UN, PuN, and mixed (U,Pu)N systems. The properties predicted include the lattice parameter, linear thermal expansion, enthalpy, and specific heat capacity, as a function of temperature. The simulation predictions for high temperature specific heat capacity are compared against experimental measurements to understand the behavior, and why differences in the experimental measurements are observed. The influence of adding U vacancies, N interstitials, and Pu to UN is also examined. For this, a new PuN potential parameter set is developed and used with the Kocevski UN potential, enabling the dynamics of mixed (U,Pu)N systems to be studied. How defects impact the thermophysical properties is important for understanding fuel behavior under different reactor conditions, and these mechanistic predictions can be used to support fuel performance codes where data is scarce.

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Exploring the sub-stoichiometric behavior of plutonium mononitride

Abstract: Plutonium mononitride is investigated using first-principles calculation combined with special quasirandom structure. The weak bonds probably are the main reason for the absence of sub-stoichiometry for plutonium mononitride.

Cited by 4 publications

References 56 publications

Incorporation of volatile fission products in UN and PuN and comparison to oxides

Incorporation of volatile fission products in UN and PuN and comparison to oxides

Initial stage of helium clustering in UN and PuN

Predicted thermophysical properties of UN, PuN, and (U,Pu)N

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