Oxygen self-diffusion in ThO2 under pressure: Connecting point defect parameters with bulk properties
Journal Article
·
· Materials Research Express (Online)
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Coventry Univ., Coventry (United Kingdom)
- Purdue Univ., West Lafayette, IN (United States)
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.
- Research Organization:
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Sponsoring Organization:
- USDOE
- Grant/Contract Number:
- AC52-06NA25396
- OSTI ID:
- 1296676
- Report Number(s):
- LA-UR-15-28611
- Journal Information:
- Materials Research Express (Online), Vol. 3, Issue 6; ISSN 2053-1591
- Publisher:
- IOP PublishingCopyright Statement
- Country of Publication:
- United States
- Language:
- English
Cited by: 3 works
Citation information provided by
Web of Science
Web of Science
Similar Records
Modelling oxygen self-diffusion in UO2 under pressure
Investigation of oxygen self-diffusion in PuO2 by combining molecular dynamics with thermodynamic calculations
Activation volumes of oxygen self-diffusion in fluorite structured oxides
Journal Article
·
Thu Oct 22 00:00:00 EDT 2015
· Solid State Ionics
·
OSTI ID:1296676
+1 more
Investigation of oxygen self-diffusion in PuO2 by combining molecular dynamics with thermodynamic calculations
Journal Article
·
Fri Jan 01 00:00:00 EST 2016
· RSC Advances
·
OSTI ID:1296676
+2 more
Activation volumes of oxygen self-diffusion in fluorite structured oxides
Journal Article
·
Thu Oct 27 00:00:00 EDT 2016
· Materials Research Express (Online)
·
OSTI ID:1296676
+2 more