Oxygen self-diffusion in ThO2 under pressure: Connecting point defect parameters with bulk properties

Cooper, Michael William D.; Fitzpatrick, M. E.; Tsoukalas, L. H.; Chroneos, A.

doi:10.1088/2053-1591/3/6/065501

Title: Oxygen self-diffusion in ThO₂ under pressure: Connecting point defect parameters with bulk properties

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Abstract

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.

Authors:

Cooper, Michael William D. ^[1]; Fitzpatrick, M. E. ^[2]; Tsoukalas, L. H. ^[3]; Chroneos, A. ^[2]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Coventry Univ., Coventry (United Kingdom)
Purdue Univ., West Lafayette, IN (United States)

Publication Date:: 2016-06-06

Research Org.:: Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1296676

Report Number(s):: LA-UR-15-28611
Journal ID: ISSN 2053-1591

Grant/Contract Number:: AC52-06NA25396

Resource 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

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; thoria; diffusion; pressure

Citation Formats


                    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., 2016. 
Web.  doi:10.1088/2053-1591/3/6/065501.

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                    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.  https://doi.org/10.1088/2053-1591/3/6/065501

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                    Cooper, Michael William D., Fitzpatrick, M. E., Tsoukalas, L. H., and Chroneos, A.. Mon .  
"Oxygen self-diffusion in ThO2 under pressure: Connecting point defect parameters with bulk properties".  United States.  https://doi.org/10.1088/2053-1591/3/6/065501.  https://www.osti.gov/servlets/purl/1296676.

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@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}

}

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Title: Oxygen self-diffusion in ThO2 under pressure: Connecting point defect parameters with bulk properties

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Title: Oxygen self-diffusion in ThO₂ under pressure: Connecting point defect parameters with bulk properties