Correlations for the specific heat capacity of (UxPu1-x)1-yGdyO2-z derived from molecular dynamics

Galvin, Conor Oscar T.; Machida, Masahiko; Nakamura, Hiroki; Andersson, Anders David Ragnar; Cooper, Michael William Donald

doi:10.1016/j.jnucmat.2022.154028

Title: Correlations for the specific heat capacity of ( U x Pu 1 - x ) 1 - y Gd y O 2 - z derived from molecular dynamics

Journal Article · Thu Sep 01 00:00:00 EDT 2022 · Journal of Nuclear Materials

DOI:https://doi.org/10.1016/j.jnucmat.2022.154028· OSTI ID:1889993

Galvin, Conor Oscar T. ^[1]; Machida, Masahiko ^[2]; Nakamura, Hiroki ^[2];

^[1];

^[1]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Japan Atomic Energy Agency (JAEA), Kashwa (Japan)

We report UO₂ is the primary conventional fuel used in most nuclear reactors with Gd₂O₃ commonly added as a burnable absorber to produce a more level power distribution in the reactor core at the beginning of operation. It can also be mixed with other actinide oxides to produce mixed oxide (MOx) fuel. In this study, molecular dynamics simulations were used to predict the specific heat capacity of Gd-doped PuO₂, UO₂ and (U, Pu)O₂ MOx accommodating Gd³⁺ substituted at cation sites via two charge compensation mechanisms - oxygen vacancy formation and the oxidation of U⁴⁺ to U⁵⁺. The specific heat capacity values for PuO₂ and UO₂ are in good agreement with other studies showing a distinct peak at high temperatures - above 1800 K. As Gd³⁺ is added, the peak height reduces for each composition considered. An analytical fit was applied to the data where Gd³⁺ was fully charge compensated by either oxygen vacancies or U⁵⁺. The expression was then validated by predicting the specific heat capacity for three compositions of (Ux_{Pu_1-x)_1-yGd_yO_2-z containing both oxygen vacancies and U⁵⁺, and compared to molecular dynamics data.}

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE Office of Nuclear Energy (NE); USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: 89233218CNA000001

OSTI ID:: 1889993

Report Number(s):: LA-UR-22-26449

Journal Information:: Journal of Nuclear Materials, Vol. 572; ISSN 0022-3115

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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