Activation volumes of oxygen self-diffusion in fluorite structured oxides

Journal Article · Thu Oct 27 00:00:00 EDT 2016 · Materials Research Express (Online)

DOI:https://doi.org/10.1088/2053-1591/3/10/105504· OSTI ID:1331276

Christopoulos, S-R G. ^[1]; Kordatos, A. ^[1]; Cooper, Michael William D. ^[2]; Fitzpatrick, M. E. ^[1]; Chroneos, A. ^[1]

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1. Coventry Univ., Coventry (United Kingdom)
2. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

In this study, fluorite structured oxides are used in numerous applications and as such it is necessary to determine their materials properties over a range of conditions. In the present study we employ molecular dynamics calculations to calculate the elastic and expansivity data, which are then used in a thermodynamic model (the cBΩ model) to calculate the activation volumes of oxygen self-diffusion coefficient in ThO₂, UO₂ and PuO₂ fluorite structured oxides over a wide temperature range. We present relations to calculate the activation volumes of oxygen self-diffusion coefficient in ThO₂, UO₂ and PuO₂ for a wide range of temperature (300–1700 K) and pressure (–7.5 to 7.5 GPa).

• Research Organization: Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
• Sponsoring Organization: USDOE Office of Nuclear Energy (NE)
• Grant/Contract Number: AC52-06NA25396
• OSTI ID: 1331276
• Report Number(s): LA-UR-16-21486
• Journal Information: Materials Research Express (Online), Vol. 3, Issue 10; ISSN 2053-1591
• Publisher: IOP Publishing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE