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

M.W.D. Cooper, Michael E. Fitzpatrick, L.H. Tsoukalas, Alexander Chroneos

Research output: Contribution to journalArticle

3 Citations (Scopus)
25 Downloads (Pure)

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). Increasing the hydrostatic pressure leads to a significant reduction in oxygen self-diffusion. Conversely, negative hydrostatic pressure significantly enhances oxygen self-diffusion.
Original languageEnglish
JournalMaterials Research Express
DOIs
Publication statusPublished - 2016

Bibliographical note

Due to the publisher's policy, the full text of this item will not be available from the repository until 6th June 2017.

Keywords

  • ThO2
  • oxygen self-diffusion

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