A concerted mechanism for Cl- migration in chlorapatite
Allbwn ymchwil: Cyfraniad at gyfnodolyn › Erthygl › adolygiad gan gymheiriaid
Fersiynau electronig
Dangosydd eitem ddigidol (DOI)
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 wreiddiol | Anadnabyddus |
|---|---|
| Tudalennau (o-i) | 16157-16164 |
| Nifer y tudalennau | 8 |
| Cyfnodolyn | Journal of Materials Chemistry A |
| Cyfrol | 2 |
| Rhif y cyfnodolyn | 38 |
| Dynodwyr Gwrthrych Digidol (DOIs) | |
| Statws | Cyhoeddwyd - 2014 |
| Cyhoeddwyd yn allanol | Ie |