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Migration of fluorine in fluorapatite – a concerted mechanism
Eleanor E. Jay,Michael J. D. Rushton,Robin W. Grimes
Journal of Materials Chemistry Pub Date : 02/16/2012 00:00:00 , DOI:10.1039/C2JM16235K
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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