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Point defects and non-stoichiometry in thoria

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Point defects and non-stoichiometry in thoria. / Murphy, S. T.; Cooper, M. W. D.; Grimes, R. W.

In: Solid State Ionics, Vol. 267, 01.12.2014, p. 80-87.

Research output: Contribution to Journal/MagazineJournal articlepeer-review

Harvard

Murphy, ST, Cooper, MWD & Grimes, RW 2014, 'Point defects and non-stoichiometry in thoria', Solid State Ionics, vol. 267, pp. 80-87. https://doi.org/10.1016/j.ssi.2014.09.017

APA

Murphy, S. T., Cooper, M. W. D., & Grimes, R. W. (2014). Point defects and non-stoichiometry in thoria. Solid State Ionics, 267, 80-87. https://doi.org/10.1016/j.ssi.2014.09.017

Vancouver

Murphy ST, Cooper MWD, Grimes RW. Point defects and non-stoichiometry in thoria. Solid State Ionics. 2014 Dec 1;267:80-87. https://doi.org/10.1016/j.ssi.2014.09.017

Author

Murphy, S. T. ; Cooper, M. W. D. ; Grimes, R. W. / Point defects and non-stoichiometry in thoria. In: Solid State Ionics. 2014 ; Vol. 267. pp. 80-87.

Bibtex

@article{d203f2799f3345ecaebe443141924a2e,
title = "Point defects and non-stoichiometry in thoria",
abstract = "Thoria is a possible alternative to urania as a nuclear fuel. In order to adopt thoria it is necessary to gain a thorough understanding of the defect processes that control its macroscopic properties. Here we perform density functional theory simulations coupled with chemical potentials calculated using simple thermodynamics, to explore the defect chemistry in ThO2 over a wide range of temperatures and oxygen partial pressures. The results predict the hypostoichiometric, ThO2 - x regime to be characterised by V-O(2+) defects charge compensated by conduction band electrons. The simulations also highlight the importance of the poroxo-oxygen interstitial defect, which is predicted to form with a significantly higher concentration than octahedral oxygen interstitial defects under hyperstoichiometric, ThO2 + x, conditions. Despite this thoria is not expected to accommodate a significant oxygen excess, which agrees with experimental observations. (C) 2014 Elsevier B.V. All rights reserved.",
keywords = "Thoria, Point defects, DFT, Conductivity, LATTICE-PARAMETER, SELF-DIFFUSION, CONDUCTION, OXYGEN, THO2",
author = "Murphy, {S. T.} and Cooper, {M. W. D.} and Grimes, {R. W.}",
year = "2014",
month = dec,
day = "1",
doi = "10.1016/j.ssi.2014.09.017",
language = "English",
volume = "267",
pages = "80--87",
journal = "Solid State Ionics",
issn = "0167-2738",
publisher = "ELSEVIER SCIENCE BV",

}

RIS

TY - JOUR

T1 - Point defects and non-stoichiometry in thoria

AU - Murphy, S. T.

AU - Cooper, M. W. D.

AU - Grimes, R. W.

PY - 2014/12/1

Y1 - 2014/12/1

N2 - Thoria is a possible alternative to urania as a nuclear fuel. In order to adopt thoria it is necessary to gain a thorough understanding of the defect processes that control its macroscopic properties. Here we perform density functional theory simulations coupled with chemical potentials calculated using simple thermodynamics, to explore the defect chemistry in ThO2 over a wide range of temperatures and oxygen partial pressures. The results predict the hypostoichiometric, ThO2 - x regime to be characterised by V-O(2+) defects charge compensated by conduction band electrons. The simulations also highlight the importance of the poroxo-oxygen interstitial defect, which is predicted to form with a significantly higher concentration than octahedral oxygen interstitial defects under hyperstoichiometric, ThO2 + x, conditions. Despite this thoria is not expected to accommodate a significant oxygen excess, which agrees with experimental observations. (C) 2014 Elsevier B.V. All rights reserved.

AB - Thoria is a possible alternative to urania as a nuclear fuel. In order to adopt thoria it is necessary to gain a thorough understanding of the defect processes that control its macroscopic properties. Here we perform density functional theory simulations coupled with chemical potentials calculated using simple thermodynamics, to explore the defect chemistry in ThO2 over a wide range of temperatures and oxygen partial pressures. The results predict the hypostoichiometric, ThO2 - x regime to be characterised by V-O(2+) defects charge compensated by conduction band electrons. The simulations also highlight the importance of the poroxo-oxygen interstitial defect, which is predicted to form with a significantly higher concentration than octahedral oxygen interstitial defects under hyperstoichiometric, ThO2 + x, conditions. Despite this thoria is not expected to accommodate a significant oxygen excess, which agrees with experimental observations. (C) 2014 Elsevier B.V. All rights reserved.

KW - Thoria

KW - Point defects

KW - DFT

KW - Conductivity

KW - LATTICE-PARAMETER

KW - SELF-DIFFUSION

KW - CONDUCTION

KW - OXYGEN

KW - THO2

U2 - 10.1016/j.ssi.2014.09.017

DO - 10.1016/j.ssi.2014.09.017

M3 - Journal article

VL - 267

SP - 80

EP - 87

JO - Solid State Ionics

JF - Solid State Ionics

SN - 0167-2738

ER -