Electrical conductivity and non-stoichiometry in the (U,Gd)O2±x system

The energetics of rare earth substituted UO 2 solid solutions (U 1-x Ln x O 2-0.5x+y , where Ln = La, Y, and Nd) are investigated employing a combination of calorimetric measurements and density functional theory based computations. Calculated and measured formation enthalpies agree within 10 kJ/mol for stoichiometric oxygen/metal compositions. To better understand the factors governing the stability and defect binding in rare earth substituted urania solid solutions, systematic trends in the energetics are investigated based on the present results and previous computational and experimental thermochemical studies of rare earth substituted fluorite oxides (A 1-x Ln x O 2-0.5x , where A = Hf, Zr, Ce, and Th). A consistent trend towards increased energetic stability with larger size mismatch between the smaller host tetravalent cation and the larger rare earth trivalent cation is found for both actinide and non-actinide fluorite oxide systems where aliovalent substitution of Ln cations is compensated by oxygen vacancies. However, the large exothermic oxidation enthalpy in the UO 2 based systems favors oxygen rich compositions where charge compensation occurs through the formation of uranium cations with higher oxidation states.

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A combined calorimetric and computational study of the energetics of rare earth substituted UO2 systems

Zhang

Solomon

Asta

et al. 2015

Acta Materialia

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Investigation in the variation of Gibbs energy of formation of RE6UO12 (RE = La, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Tm, Yb, Lu) along the 4f series

Sahu

Kumari

Saxena

et al. 2019

The Journal of Chemical Thermodynamics

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Thermochemical modeling of the U1−yGdyO2±x phase

McMurray

Shin

Slone

et al. 2013

Journal of Nuclear Materials

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Electrical conductivity and non-stoichiometry in the (U,Gd)O2±x system

Cited by 3 publications

References 42 publications

A combined calorimetric and computational study of the energetics of rare earth substituted UO2 systems

A combined calorimetric and computational study of the energetics of rare earth substituted UO2 systems

Investigation in the variation of Gibbs energy of formation of RE6UO12 (RE = La, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Tm, Yb, Lu) along the 4f series

Thermochemical modeling of the U1−yGdyO2±x phase

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Electrical conductivity and non-stoichiometry in the (U,Gd)O2±x system

Cited by 3 publications

References 42 publications

A combined calorimetric and computational study of the energetics of rare earth substituted UO2 systems

A combined calorimetric and computational study of the energetics of rare earth substituted UO2 systems

Investigation in the variation of Gibbs energy of formation of RE6UO12 (RE = La, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Tm, Yb, Lu) along the 4f series

Thermochemical modeling of the U1−yGdyO2±x phase

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Product

Resources

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Investigation in the variation of Gibbs energy of formation of RE6UO12 (RE = La, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Tm, Yb, Lu) along the 4f series