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Title: Oxygen self-diffusion in ThO 2 under pressure: Connecting point defect parameters with bulk properties

ThO 2 is a candidate material for use in nuclear fuel applications and as such it is important to investigate its materials properties over a range of temperatures and pressures. In the present study molecular dynamics calculations are used to calculate elastic and expansivity data. These are used in the framework of a thermodynamic model, the cBΩ model, to calculate the oxygen self-diffusion coefficient in ThO 2 over a range of pressures (–10–10 GPa) and temperatures (300–1900 K). As a result, increasing the hydrostatic pressure leads to a significant reduction in oxygen self-diffusion. Conversely, negative hydrostatic pressure significantly enhances oxygen self-diffusion.
 [1] ;  [2] ;  [3] ;  [2]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  2. Coventry Univ., Coventry (United Kingdom)
  3. Purdue Univ., West Lafayette, IN (United States)
Publication Date:
OSTI Identifier:
Report Number(s):
Journal ID: ISSN 2053-1591
Grant/Contract Number:
Accepted Manuscript
Journal Name:
Materials Research Express (Online)
Additional Journal Information:
Journal Name: Materials Research Express (Online); Journal Volume: 3; Journal Issue: 6; Journal ID: ISSN 2053-1591
IOP Publishing
Research Org:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org:
Country of Publication:
United States
36 MATERIALS SCIENCE; thoria; diffusion; pressure; ThO2; self-diffusion