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Non-stoichiometry in MgAl2O4 spinel

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Non-stoichiometry in MgAl2O4 spinel. / Murphy, S. T.; Gilbert, C. A.; Smith, R. et al.
In: Philosophical Magazine, Vol. 90, No. 10, 2010, p. 1297-1305.

Research output: Contribution to Journal/MagazineJournal articlepeer-review

Harvard

Murphy, ST, Gilbert, CA, Smith, R, Mitchell, TE & Grimes, RW 2010, 'Non-stoichiometry in MgAl2O4 spinel', Philosophical Magazine, vol. 90, no. 10, pp. 1297-1305. https://doi.org/10.1080/14786430903341402

APA

Murphy, S. T., Gilbert, C. A., Smith, R., Mitchell, T. E., & Grimes, R. W. (2010). Non-stoichiometry in MgAl2O4 spinel. Philosophical Magazine, 90(10), 1297-1305. https://doi.org/10.1080/14786430903341402

Vancouver

Murphy ST, Gilbert CA, Smith R, Mitchell TE, Grimes RW. Non-stoichiometry in MgAl2O4 spinel. Philosophical Magazine. 2010;90(10):1297-1305. doi: 10.1080/14786430903341402

Author

Murphy, S. T. ; Gilbert, C. A. ; Smith, R. et al. / Non-stoichiometry in MgAl2O4 spinel. In: Philosophical Magazine. 2010 ; Vol. 90, No. 10. pp. 1297-1305.

Bibtex

@article{1ba5752624e84844a4cc406152dfa6e7,
title = "Non-stoichiometry in MgAl2O4 spinel",
abstract = "Stoichiometric magnesium aluminate spinel, MgAl2O4, contains equimolar proportions of Al2O3 and MgO. Spinel can, however, exhibit significant deviations from this stoichiometric composition. There is considerable disagreement concerning which species compensate for either excess Al2O3 or MgO non-stoichiometry. Here, we use empirical and quantum mechanical (density functional theory) atomistic simulation techniques to investigate the defect chemistry accommodating non-stoichiometry. The incorporation of excess Al2O3 was found to be a lower energy process than the solution of excess MgO. Elevated magnesium and aluminium cation vacancy defect concentrations are predicted in Al2O3 rich spinels, whilst MgO excess is facilitated by a combination of oxygen vacancy and magnesium interstitial defects.",
keywords = "non-stoichiometry, spinel, atomistic simulation, defect structures, MAGNESIUM ALUMINATE SPINEL, CRYSTALS, IRRADIATION, SYSTEM, DAMAGE, ION",
author = "Murphy, {S. T.} and Gilbert, {C. A.} and R. Smith and Mitchell, {T. E.} and Grimes, {R. W.}",
year = "2010",
doi = "10.1080/14786430903341402",
language = "English",
volume = "90",
pages = "1297--1305",
journal = "Philosophical Magazine",
issn = "1478-6435",
publisher = "TAYLOR & FRANCIS LTD",
number = "10",

}

RIS

TY - JOUR

T1 - Non-stoichiometry in MgAl2O4 spinel

AU - Murphy, S. T.

AU - Gilbert, C. A.

AU - Smith, R.

AU - Mitchell, T. E.

AU - Grimes, R. W.

PY - 2010

Y1 - 2010

N2 - Stoichiometric magnesium aluminate spinel, MgAl2O4, contains equimolar proportions of Al2O3 and MgO. Spinel can, however, exhibit significant deviations from this stoichiometric composition. There is considerable disagreement concerning which species compensate for either excess Al2O3 or MgO non-stoichiometry. Here, we use empirical and quantum mechanical (density functional theory) atomistic simulation techniques to investigate the defect chemistry accommodating non-stoichiometry. The incorporation of excess Al2O3 was found to be a lower energy process than the solution of excess MgO. Elevated magnesium and aluminium cation vacancy defect concentrations are predicted in Al2O3 rich spinels, whilst MgO excess is facilitated by a combination of oxygen vacancy and magnesium interstitial defects.

AB - Stoichiometric magnesium aluminate spinel, MgAl2O4, contains equimolar proportions of Al2O3 and MgO. Spinel can, however, exhibit significant deviations from this stoichiometric composition. There is considerable disagreement concerning which species compensate for either excess Al2O3 or MgO non-stoichiometry. Here, we use empirical and quantum mechanical (density functional theory) atomistic simulation techniques to investigate the defect chemistry accommodating non-stoichiometry. The incorporation of excess Al2O3 was found to be a lower energy process than the solution of excess MgO. Elevated magnesium and aluminium cation vacancy defect concentrations are predicted in Al2O3 rich spinels, whilst MgO excess is facilitated by a combination of oxygen vacancy and magnesium interstitial defects.

KW - non-stoichiometry

KW - spinel

KW - atomistic simulation

KW - defect structures

KW - MAGNESIUM ALUMINATE SPINEL

KW - CRYSTALS

KW - IRRADIATION

KW - SYSTEM

KW - DAMAGE

KW - ION

U2 - 10.1080/14786430903341402

DO - 10.1080/14786430903341402

M3 - Journal article

VL - 90

SP - 1297

EP - 1305

JO - Philosophical Magazine

JF - Philosophical Magazine

SN - 1478-6435

IS - 10

ER -