Thermophysical properties and oxygen transport in (Thx,Pu1-x)O2

Galvin, C. O.  T.; Cooper, M. W.  D.; Rushton, M. J.  D.; Grimes, R. W.

doi:10.1038/srep36024

Title: Thermophysical properties and oxygen transport in (Th_x,Pu_1-x)O₂

Journal Article · Mon Oct 31 00:00:00 EDT 2016 · Scientific Reports

DOI:https://doi.org/10.1038/srep36024· OSTI ID:1331279

Galvin, C. O. T. ^[1]; Cooper, M. W. D. ^[2]; Rushton, M. J. D. ^[1]; Grimes, R. W. ^[1]

Imperial College, London (United Kingdom). Dept. of Materials
Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Materials Science adn Technology Division

Using Molecular Dynamics, this paper investigates the thermophysical properties and oxygen transport of (Th_x,Pu_1–x)O₂ (0 ≤ x ≤ 1) between 300–3500 K. Specifically, the superionic transition is investigated and viewed via the thermal dependence of lattice parameter, linear thermal expansion coefficient, enthalpy and specific heat at constant pressure. Oxygen diffusivity and activation enthalpy are also investigated. Below the superionic temperature an increase of oxygen diffusivity for certain compositions of (Th_x,Pu_1–x)O₂ compared to the pure end members is predicted. Oxygen defect formation enthalpies are also examined, as they underpin the superionic transition temperature and the increase in oxygen diffusivity. The increase in oxygen diffusivity for (Th_x,Pu_1–x)O₂ is explained in terms of lower oxygen defect formation enthalpies for (Th_x,Pu_1–x)O₂ than PuO₂ and ThO₂, while links are drawn between the superionic transition temperature and oxygen Frenkel disorder.

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

Sponsoring Organization:: USDOE Office of Nuclear Energy (NE)

Grant/Contract Number:: AC52-06NA25396

OSTI ID:: 1331279

Report Number(s):: LA-UR-16-22848

Journal Information:: Scientific Reports, Vol. 6; ISSN 2045-2322

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 11 works

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