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This content will become publicly available on October 27, 2017

Title: Activation volumes of oxygen self-diffusion in fluorite structured oxides

In this study, fluorite structured oxides are used in numerous applications and as such it is necessary to determine their materials properties over a range of conditions. In the present study we employ molecular dynamics calculations to calculate the elastic and expansivity data, which are then used in a thermodynamic model (the cBΩ model) to calculate the activation volumes of oxygen self-diffusion coefficient in ThO2, UO2 and PuO2 fluorite structured oxides over a wide temperature range. We present relations to calculate the activation volumes of oxygen self-diffusion coefficient in ThO2, UO2 and PuO2 for a wide range of temperature (300–1700 K) and pressure (–7.5 to 7.5 GPa).
Authors:
 [1] ;  [1] ;  [2] ;  [1] ;  [1]
  1. Coventry Univ., Coventry (United Kingdom)
  2. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Publication Date:
OSTI Identifier:
1331276
Report Number(s):
LA-UR--16-21486
Journal ID: ISSN 2053-1591
Grant/Contract Number:
AC52-06NA25396
Type:
Accepted Manuscript
Journal Name:
Materials Research Express (Online)
Additional Journal Information:
Journal Name: Materials Research Express (Online); Journal Volume: 3; Journal Issue: 10; Journal ID: ISSN 2053-1591
Publisher:
IOP Publishing
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:
36 MATERIALS SCIENCE fluorite oxides; activation volume; self-diffusion