TY - JOUR

T1 - A concerted mechanism for Cl- migration in chlorapatite

AU - Jackson, M. L.

AU - Jay, E. E.

AU - Rushton, M. J. D.

AU - Grimes, R. W.

PY - 2014

Y1 - 2014

N2 - 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.

AB - 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.

U2 - 10.1039/c4ta03275f

DO - 10.1039/c4ta03275f

M3 - Erthygl

VL - 2

SP - 16157

EP - 16164

JO - Journal of Materials Chemistry A

JF - Journal of Materials Chemistry A

SN - 2050-7488

IS - 38

ER -