A concerted mechanism for Cl- migration in chlorapatite
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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 | |
| Publication status | Published - 2014 |
| Externally published | Yes |