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A computer modelling study of the effect of water on the surface structure and morphology of fluorapatite: introducing a Ca-10(PO4)(6)F-2 potential model

Mkhonto, D; de Leeuw, NH; (2002) A computer modelling study of the effect of water on the surface structure and morphology of fluorapatite: introducing a Ca-10(PO4)(6)F-2 potential model. J MATER CHEM , 12 (9) 2633 - 2642. 10.1039/b204111a.

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Abstract

We have derived a potential model for fluorapatite Ca-10(PO4)(6)F-2, fitted to structure, elastic constants and vibrational frequencies of the phosphate groups, which is compatible with existing calcite and fluorite potential models. We then modelled the structure and stabilities of the dry and hydrated {0001}, {10 (1) over bar0}, {10 (1) over bar1}, {11 (2) over bar0}, {10 (1) over bar3} and {11 (2) over bar1} surfaces, which calculations confirmed the experimental dominance of the {0001} surface, which is prominently expressed in the calculated thermodynamic morphologies. The dehydrated morphology further shows the experimental {11 (2) over bar1} twinning plane, while the {10 (1) over bar0} cleavage plane is expressed in the hydrated morphology. Molecular adsorption of water has a stabilising effect on all six surfaces, where the surfaces generally show Langmuir behaviour and the calculated hydration energies indicate physisorption (73-88 kJ mol(-1)). The chains of fluoride ions surrounded by hexagonal calcium channels can become distorted in two major ways: either by a shortening/lengthening of the F-F distances, when the channel is perpendicular to the surface, or by distortion of the Ca-F bonds when the channel is parallel to the surface. Both distortions occur when the channel runs at an angle to the surface. Other relaxations include compression of the calcium sub-lattice and rotation of surface phosphate groups.

Type:Article
Title:A computer modelling study of the effect of water on the surface structure and morphology of fluorapatite: introducing a Ca-10(PO4)(6)F-2 potential model
DOI:10.1039/b204111a
Keywords:MOLECULAR-DYNAMICS SIMULATION, ATOMISTIC SIMULATION, CALCITE SURFACES, ELEVATED-TEMPERATURES, OXIDE SURFACES, HYDROXY-GROUPS, CRYSTAL, APATITE, THERMOCHRONOMETRY, DISSOLUTION
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry

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