A concerted mechanism for Cl- migration in chlorapatite

Allbwn ymchwil: Cyfraniad at gyfnodolynErthygl

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A concerted mechanism for Cl- migration in chlorapatite. / Jackson, M. L.; Jay, E. E.; Rushton, M. J. D.; Grimes, R. W.

Yn: Journal of Materials Chemistry A, Cyfrol 2, Rhif 38, 2014, t. 16157-16164.

Allbwn ymchwil: Cyfraniad at gyfnodolynErthygl

HarvardHarvard

Jackson, ML, Jay, EE, Rushton, MJD & Grimes, RW 2014, 'A concerted mechanism for Cl- migration in chlorapatite', Journal of Materials Chemistry A, cyfrol. 2, rhif 38, tt. 16157-16164. https://doi.org/10.1039/c4ta03275f

APA

Jackson, M. L., Jay, E. E., Rushton, M. J. D., & Grimes, R. W. (2014). A concerted mechanism for Cl- migration in chlorapatite. Journal of Materials Chemistry A, 2(38), 16157-16164. https://doi.org/10.1039/c4ta03275f

CBE

Jackson ML, Jay EE, Rushton MJD, Grimes RW. 2014. A concerted mechanism for Cl- migration in chlorapatite. Journal of Materials Chemistry A. 2(38):16157-16164. https://doi.org/10.1039/c4ta03275f

MLA

Jackson, M. L. et al. "A concerted mechanism for Cl- migration in chlorapatite". Journal of Materials Chemistry A. 2014, 2(38). 16157-16164. https://doi.org/10.1039/c4ta03275f

VancouverVancouver

Jackson ML, Jay EE, Rushton MJD, Grimes RW. A concerted mechanism for Cl- migration in chlorapatite. Journal of Materials Chemistry A. 2014;2(38):16157-16164. https://doi.org/10.1039/c4ta03275f

Author

Jackson, M. L. ; Jay, E. E. ; Rushton, M. J. D. ; Grimes, R. W. / A concerted mechanism for Cl- migration in chlorapatite. Yn: Journal of Materials Chemistry A. 2014 ; Cyfrol 2, Rhif 38. tt. 16157-16164.

RIS

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 - 2050-7496

IS - 38

ER -