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Issue 38, 2014
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A concerted mechanism for Cl migration in chlorapatite

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Abstract

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.

Graphical abstract: A concerted mechanism for Cl− migration in chlorapatite

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Publication details

The article was received on 26 Jun 2014, accepted on 02 Aug 2014 and first published on 06 Aug 2014


Article type: Paper
DOI: 10.1039/C4TA03275F
Citation: J. Mater. Chem. A, 2014,2, 16157-16164
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    A concerted mechanism for Cl migration in chlorapatite

    M. L. Jackson, E. E. Jay, M. J. D. Rushton and R. W. Grimes, J. Mater. Chem. A, 2014, 2, 16157
    DOI: 10.1039/C4TA03275F

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