Thermophysical properties and oxygen transport in (Thx,Pu1-x)O2 [electronic resource].
- Washington, D.C. : United States. Office of the Assistant Secretary for Nuclear Energy, 2016. and Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy
- Physical Description:
- 36,024 : digital, PDF file
- Additional Creators:
- Los Alamos National Laboratory, United States. Office of the Assistant Secretary for Nuclear Energy, and United States. Department of Energy. Office of Scientific and Technical Information
- Restrictions on Access:
- Free-to-read Unrestricted online access
- Using Molecular Dynamics, this paper investigates the thermophysical properties and oxygen transport of (Thx,Pu1–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 (Thx,Pu1–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 (Thx,Pu1–x)O2 is explained in terms of lower oxygen defect formation enthalpies for (Thx,Pu1–x)O2 than PuO2 and ThO2, while links are drawn between the superionic transition temperature and oxygen Frenkel disorder.
- Published through SciTech Connect., 10/31/2016., "la-ur-16-22848", Scientific Reports 6 ISSN 2045-2322 AM, and C. O. T. Galvin; M. W. D. Cooper; M. J. D. Rushton; R. W. Grimes.
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