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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.
Authors:
 [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:
Report Number(s):
LA-UR-15-28611
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: 6; Journal ID: ISSN 2053-1591
Publisher:
IOP Publishing
Research Org:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; thoria; diffusion; pressure; ThO2; self-diffusion
OSTI Identifier:
1296676
Alternate Identifier(s):
OSTI ID: 1321768

Cooper, Michael William D., Fitzpatrick, M. E., Tsoukalas, L. H., and Chroneos, A.. Oxygen self-diffusion in ThO2 under pressure: Connecting point defect parameters with bulk properties. United States: N. p., Web. doi:10.1088/2053-1591/3/6/065501.
Cooper, Michael William D., Fitzpatrick, M. E., Tsoukalas, L. H., & Chroneos, A.. Oxygen self-diffusion in ThO2 under pressure: Connecting point defect parameters with bulk properties. United States. doi:10.1088/2053-1591/3/6/065501.
Cooper, Michael William D., Fitzpatrick, M. E., Tsoukalas, L. H., and Chroneos, A.. 2016. "Oxygen self-diffusion in ThO2 under pressure: Connecting point defect parameters with bulk properties". United States. doi:10.1088/2053-1591/3/6/065501. https://www.osti.gov/servlets/purl/1296676.
@article{osti_1296676,
title = {Oxygen self-diffusion in ThO2 under pressure: Connecting point defect parameters with bulk properties},
author = {Cooper, Michael William D. and Fitzpatrick, M. E. and Tsoukalas, L. H. and Chroneos, A.},
abstractNote = {ThO2 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 ThO2 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.},
doi = {10.1088/2053-1591/3/6/065501},
journal = {Materials Research Express (Online)},
number = 6,
volume = 3,
place = {United States},
year = {2016},
month = {6}
}