A concerted mechanism for Cl- migration in chlorapatite

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Fersiynau electronig

Dangosydd eitem ddigidol (DOI)

  • M. L. Jackson
  • E. E. Jay
  • M. J. D. Rushton
    Grand Challenges in Ecosystem and the Environment Initiative, Imperial College London, Silwood Park Campus, Ascot, Berkshire SL5 7PY, UK alexander.papadopulos@plants.ox.ac.uk.
  • R. W. Grimes
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.
Iaith wreiddiolAnadnabyddus
Tudalennau (o-i)16157-16164
Nifer y tudalennau8
CyfnodolynJournal of Materials Chemistry A
Cyfrol2
Rhif y cyfnodolyn38
Dynodwyr Gwrthrych Digidol (DOIs)
StatwsCyhoeddwyd - 2014
Cyhoeddwyd yn allanolIe
Gweld graff cysylltiadau