Activation volumes of oxygen self-diffusion in fluorite structured oxides

S. R.G. Christopoulos; A. Kordatos; M. W.D. Cooper; M. E. Fitzpatrick; A. Chroneos

doi:10.1088/2053-1591/3/10/105504

Activation volumes of oxygen self-diffusion in fluorite structured oxides

S. R.G. Christopoulos, A. Kordatos, M. W.D. Cooper, M. E. Fitzpatrick, A. Chroneos

Research output: Contribution to journal › Article › peer-review

5 Citations (Scopus)

Abstract

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 cB 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).

Original language	English
Article number	105504
Journal	Materials Research Express
Volume	3
Issue number	10
DOIs	https://doi.org/10.1088/2053-1591/3/10/105504
Publication status	Published - 27 Oct 2016
Externally published	Yes

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title = "Activation volumes of oxygen self-diffusion in fluorite structured oxides",

abstract = "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 cB 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).",

keywords = "Activation volume, Fluorite oxides, Self-diffusion",

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AU - Christopoulos, S. R.G.

AU - Kordatos, A.

AU - Cooper, M. W.D.

AU - Fitzpatrick, M. E.

AU - Chroneos, A.

N1 - Funding Information: Los Alamos National Laboratory, an affirmative action/equal opportunity employer, is operated by Los Alamos National Security, LLC, for the National Nuclear Security Administration of the US Department of Energy under Contract No. DE-AC52-06NA25396. Publisher Copyright: © 2016 IOP Publishing Ltd.

PY - 2016/10/27

Y1 - 2016/10/27

N2 - 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 cB 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).

AB - 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 cB 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).

KW - Activation volume

KW - Fluorite oxides

KW - Self-diffusion

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SN - 2053-1591

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ER -

Activation volumes of oxygen self-diffusion in fluorite structured oxides

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