2011
DOI: 10.1007/s10853-011-5712-4
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Divalent cation diffusion in calcium fluorapatite

Abstract: The mechanisms by which calcium ions are transported through the fluorapatite lattice are investigated using computer simulations. Cation vacancy assisted pathways are considered and migration energy barriers are calculated using a nudged elastic band transition state search. Migration activation energies for a range of divalent cations, in addition to calcium are compared. Generally there is very little change in activation energy as cation radius increases. Furthermore, in all cases the lowest energy migrati… Show more

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Cited by 8 publications
(7 citation statements)
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“…This supports previous studies which suggested that the species at 577.7 nm is an intermediate species [24]. This is more acceptable as a crystallization process through grain growth than an intermediate found in a diffusion process from the Ca(I) site to the Ca(II) site in apatite, because there would be no site readily available within the diffusion process [34].…”
Section: Resultssupporting
confidence: 89%
See 1 more Smart Citation
“…This supports previous studies which suggested that the species at 577.7 nm is an intermediate species [24]. This is more acceptable as a crystallization process through grain growth than an intermediate found in a diffusion process from the Ca(I) site to the Ca(II) site in apatite, because there would be no site readily available within the diffusion process [34].…”
Section: Resultssupporting
confidence: 89%
“…This would be more likely than the previous explanation of ion diffusion from Ca(I) to Ca(II) in apatite at 480 • C [23,24]. Recently, it has been shown that the most probable diffusion pathways for Ca 2+ in apatite does not result in an exchange of Ca(I) and Ca(II) [34].…”
Section: Resultsmentioning
confidence: 77%
“…7 In this contribution, centrality measures are used to gain insight into ion conduction in solids. Mechanisms of conduction and activation barriers for transport of protons [8][9][10] and other ions 11,12 are sometimes determined based on conduction pathways built by concatenating single-step ion transfers between sites. This is true for many solid state conductors.…”
Section: Introductionmentioning
confidence: 99%
“…It is well established that Ca 2+ can move rapidly through negatively charged solid lattices, such as fluorapatite, by the process of exchange diffusion [ 10 ]. An analogous model, featuring negatively charged phospholipids (PLs), has been described previously [ 11 , 12 , 13 ].…”
Section: Introductionmentioning
confidence: 99%