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Issue 13, 2012
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Migration of fluorine in fluorapatite – a concerted mechanism

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Abstract

Molecular dynamics simulations, used in conjunction with a set of classical pair potentials, have been employed to investigate the transport of fluorine in fluorapatite. A new coupled interstitial migration mechanism is identified with a migration activation energy of 0.55 eV in the temperature range 1100–1500 K. A full description of the mechanism is provided, which differs markedly from previously proposed vacancy mechanisms for fluorine transport.

Graphical abstract: Migration of fluorine in fluorapatite – a concerted mechanism

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Publication details

The article was received on 29 Nov 2011, accepted on 05 Feb 2012 and first published on 16 Feb 2012


Article type: Paper
DOI: 10.1039/C2JM16235K
Citation: J. Mater. Chem., 2012,22, 6097-6103
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    Migration of fluorine in fluorapatite – a concerted mechanism

    E. E. Jay, M. J. D. Rushton and R. W. Grimes, J. Mater. Chem., 2012, 22, 6097
    DOI: 10.1039/C2JM16235K

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