A concerted mechanism for Cl- migration in chlorapatite

M. L. Jackson; E. E. Jay; M. J. D. Rushton; R. W. Grimes

doi:10.1039/c4ta03275f

A concerted mechanism for Cl- migration in chlorapatite

M. L. Jackson
, E. E. Jay
, M. J. D. Rushton
, R. W. Grimes

Imperial College London

Research output: Contribution to journal › Article › peer-review

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.

Original language	Unknown
Pages (from-to)	16157-16164
Number of pages	8
Journal	Journal of Materials Chemistry A
Volume	2
Issue number	38
DOIs	https://doi.org/10.1039/c4ta03275f
Publication status	Published - 2014
Externally published	Yes

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10.1039/c4ta03275f

Cite this

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title = "A concerted mechanism for Cl- migration in chlorapatite",

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.",

author = "Jackson, \{M. L.\} and Jay, \{E. E.\} and Rushton, \{M. J. D.\} and Grimes, \{R. W.\}",

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publisher = "Royal Society of Chemistry",

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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

SN - 2050-7488

VL - 2

SP - 16157

EP - 16164

JO - Journal of Materials Chemistry A

JF - Journal of Materials Chemistry A

IS - 38

ER -