A concerted mechanism for Cl- migration in chlorapatite

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A highly anisotropic concerted vacancy mediated mechanism is identified for Cl- transport in chlorapatite. This was revealed in molecular dynamics simulations of stoichiometric and CaCl2 deficient chlorapatite. The mechanism was established within the temperature range 1000-1400 K, with an activation energy of 2.37 +/- 0.07 eV. A considerably lower activation energy is predicted in the CaCl2 deficient material, 0.54 +/- 0.16 eV, due to the availability of Cl- vacancies. The transport process involves the concerted migration of two to four Cl- ions directly along the c axis halide channel and is contrasted with the F- interstitial mechanism shown previously in fluorapatite.
Original languageUnknown
Pages (from-to)16157-16164
Number of pages8
JournalJournal of Materials Chemistry A
Volume2
Issue number38
DOIs
Publication statusPublished - 2014
Externally publishedYes
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