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

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.
Authors:
 [1] ;  [2] ;  [1] ;  [1]
  1. Imperial College, London (United Kingdom). Dept. of Materials
  2. Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Materials Science adn Technology Division
Publication Date:
OSTI Identifier:
1331279
Report Number(s):
LA-UR--16-22848
Journal ID: ISSN 2045-2322
Grant/Contract Number:
AC52-06NA25396
Type:
Accepted Manuscript
Journal Name:
Scientific Reports
Additional Journal Information:
Journal Volume: 6; Journal ID: ISSN 2045-2322
Publisher:
Nature Publishing Group
Research Org:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org:
USDOE Office of Nuclear Energy (NE)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY atomistic models; condensed-matter physics