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Cation diffusion in magnesium aluminate spinel

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Cation diffusion in magnesium aluminate spinel. / Murphy, S. T.; Uberuaga, B. P.; Ball, J. B. et al.
In: Solid State Ionics, Vol. 180, No. 1, 16.02.2009, p. 1-8.

Research output: Contribution to Journal/Magazine › Journal article › peer-review

Harvard

Murphy, ST, Uberuaga, BP, Ball, JB, Cleave, AR, Sickafus, KE, Smith, R & Grimes, RW 2009, 'Cation diffusion in magnesium aluminate spinel', Solid State Ionics, vol. 180, no. 1, pp. 1-8. https://doi.org/10.1016/j.ssi.2008.10.013

APA

Murphy, S. T., Uberuaga, B. P., Ball, J. B., Cleave, A. R., Sickafus, K. E., Smith, R., & Grimes, R. W. (2009). Cation diffusion in magnesium aluminate spinel. Solid State Ionics, 180(1), 1-8. https://doi.org/10.1016/j.ssi.2008.10.013

Vancouver

Murphy ST, Uberuaga BP, Ball JB, Cleave AR, Sickafus KE, Smith R et al. Cation diffusion in magnesium aluminate spinel. Solid State Ionics. 2009 Feb 16;180(1):1-8. doi: 10.1016/j.ssi.2008.10.013

Author

Murphy, S. T. ; Uberuaga, B. P. ; Ball, J. B. et al. / Cation diffusion in magnesium aluminate spinel. In: Solid State Ionics. 2009 ; Vol. 180, No. 1. pp. 1-8.

Bibtex

@article{780fcf4c0bbd4bb886d1963b1840a9cd,
title = "Cation diffusion in magnesium aluminate spinel",
abstract = "The mechanisms by which Mg(2+) and Al(3+) ions are transported through the MgAl(2)O(4) spinel lattice are investigated using atomic scale computer simulation. Both vacancy and interstitial cation processes are considered. Stable vacancies can be generated on either the magnesium or aluminium sublattices but the Mg(2+) and Al(3+) cation interstitials are most stable when located in split form with another Mg(2+) ion about a vacant Mg(2+) site. The pathways for diffusion of defects both via vacancy and interstitial mechanisms are analysed in detail with calculation of the energy barriers and the associated exponential prefactors. The results show that vacancies can be exchanged between the two sublattices resulting in the formation of antisite defects (though these processes have a high activation energy); that the Mg(2+) ions are more mobile than the Al(3+) ions and that the preferred mechanism for Al(3+) ion diffusion is via a vacancy mechanism on the magnesium sublattice. Although the calculated values of the prefactors can differ in size by an order of magnitude, in this system it is the relative size of the energy barriers that dominate the diffusion rates. (C) 2008 Elsevier B.V. All rights reserved.",
keywords = "Spinel, Cation diffusion, Point defects, Computer simulation, MGAL2O4 SPINEL, RADIATION-DAMAGE, DEFECT ENERGIES, DISORDER, KINETICS, IRRADIATION, PARAMETER, CRYSTALS, OXIDE, MG",
author = "Murphy, {S. T.} and Uberuaga, {B. P.} and Ball, {J. B.} and Cleave, {A. R.} and Sickafus, {K. E.} and R. Smith and Grimes, {R. W.}",
year = "2009",
month = feb,
day = "16",
doi = "10.1016/j.ssi.2008.10.013",
language = "English",
volume = "180",
pages = "1--8",
journal = "Solid State Ionics",
issn = "0167-2738",
publisher = "ELSEVIER SCIENCE BV",
number = "1",

}

RIS

TY - JOUR

T1 - Cation diffusion in magnesium aluminate spinel

AU - Murphy, S. T.

AU - Uberuaga, B. P.

AU - Ball, J. B.

AU - Cleave, A. R.

AU - Sickafus, K. E.

AU - Smith, R.

AU - Grimes, R. W.

PY - 2009/2/16

Y1 - 2009/2/16

N2 - The mechanisms by which Mg(2+) and Al(3+) ions are transported through the MgAl(2)O(4) spinel lattice are investigated using atomic scale computer simulation. Both vacancy and interstitial cation processes are considered. Stable vacancies can be generated on either the magnesium or aluminium sublattices but the Mg(2+) and Al(3+) cation interstitials are most stable when located in split form with another Mg(2+) ion about a vacant Mg(2+) site. The pathways for diffusion of defects both via vacancy and interstitial mechanisms are analysed in detail with calculation of the energy barriers and the associated exponential prefactors. The results show that vacancies can be exchanged between the two sublattices resulting in the formation of antisite defects (though these processes have a high activation energy); that the Mg(2+) ions are more mobile than the Al(3+) ions and that the preferred mechanism for Al(3+) ion diffusion is via a vacancy mechanism on the magnesium sublattice. Although the calculated values of the prefactors can differ in size by an order of magnitude, in this system it is the relative size of the energy barriers that dominate the diffusion rates. (C) 2008 Elsevier B.V. All rights reserved.

AB - The mechanisms by which Mg(2+) and Al(3+) ions are transported through the MgAl(2)O(4) spinel lattice are investigated using atomic scale computer simulation. Both vacancy and interstitial cation processes are considered. Stable vacancies can be generated on either the magnesium or aluminium sublattices but the Mg(2+) and Al(3+) cation interstitials are most stable when located in split form with another Mg(2+) ion about a vacant Mg(2+) site. The pathways for diffusion of defects both via vacancy and interstitial mechanisms are analysed in detail with calculation of the energy barriers and the associated exponential prefactors. The results show that vacancies can be exchanged between the two sublattices resulting in the formation of antisite defects (though these processes have a high activation energy); that the Mg(2+) ions are more mobile than the Al(3+) ions and that the preferred mechanism for Al(3+) ion diffusion is via a vacancy mechanism on the magnesium sublattice. Although the calculated values of the prefactors can differ in size by an order of magnitude, in this system it is the relative size of the energy barriers that dominate the diffusion rates. (C) 2008 Elsevier B.V. All rights reserved.

KW - Spinel

KW - Cation diffusion

KW - Point defects

KW - Computer simulation

KW - MGAL2O4 SPINEL

KW - RADIATION-DAMAGE

KW - DEFECT ENERGIES

KW - DISORDER

KW - KINETICS

KW - IRRADIATION

KW - PARAMETER

KW - CRYSTALS

KW - OXIDE

KW - MG

U2 - 10.1016/j.ssi.2008.10.013

DO - 10.1016/j.ssi.2008.10.013

M3 - Journal article

VL - 180

SP - 1

EP - 8

JO - Solid State Ionics

JF - Solid State Ionics

SN - 0167-2738

IS - 1

ER -