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This content will become publicly available on October 23, 2018

Title: Oxygen diffusion in Gd-doped mixed oxides

Molecular dynamics simulations have been performed to investigate oxygen transport in (U xPu x-1) 0.95Gd 0.05O 1.975, (U xTh x-1) 0.95Gd 0.05O 1.975 and (Pu xTh x-1) 0.95Gd 0.05O 1.975 between 1000 and 3200 K. Oxygen diffusivity and corresponding activation energies are examined and compared to values for the undoped (U xPu x-1)O 2, (U xTh x-1)O 2 and (Pu xTh x-1)O 2 systems where compositions between end members display enhanced diffusivity. Below the superionic transition oxygen diffusivity for the Gd doped systems is orders of magnitude greater compared to their undoped counterparts. But, enhanced diffusivity for doped mixed actinide cation compositions is not observed compared to doped end members. Furthermore, changes in activation energy suggest changes in diffusion regime, which correspond to the creation of thermally activated oxygen defects.
Authors:
ORCiD logo [1] ; ORCiD logo [2] ; ORCiD logo [1] ;  [1]
  1. Imperial College, London (United Kingdom). Dept. of Materials
  2. Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Center for Integrated Nanotechnologies (CINT)
Publication Date:
Report Number(s):
LA-UR-17-27559
Journal ID: ISSN 0022-3115; TRN: US1703131
Grant/Contract Number:
AC52-06NA25396
Type:
Accepted Manuscript
Journal Name:
Journal of Nuclear Materials
Additional Journal Information:
Journal Volume: 498; Journal ID: ISSN 0022-3115
Publisher:
Elsevier
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:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1406232