Arsenic uptake by gypsum and calcite: Modeling and probing by neutron and x-ray scattering

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dc.creatorFernandez-Martinez, Alejandro
dc.creatorCuello, Gabriel J.
dc.creatorRoman-Ross, Gabriela
dc.creatorJohnson, Mark R.
dc.creatorBardelli, Fabrizio
dc.creatorTurrillas, Xavier
dc.creatorCharlet, Laurent
dc.date2007-12-08
dc.date.accessioned2026-07-07T08:48:08Z
dc.date.available2026-07-07T08:48:08Z
dc.descriptionHere we report on two structural studies performed on As-doped gypsum (CaSO4 2H2O) and calcite (CaCO3), using neutron (D20-ILL) and x-ray (ID11-ESRF) diffraction data and EXAFS (BM8-ESRF). The aim of this study is to determine whether As gets into the bulk of gypsum and calcite structures or is simply adsorbed on the surface. Different mechanisms of substitution are used as hypotheses. The combined Rietveld analysis of neutron and x-ray diffraction data shows an expansion of the unit cell volume proportional to the As concentration within the samples. DFT-based simulations confirm the increase of the unit cell volume proportional to the amount of carbonate or sulphate groups substituted. Interpolation of the experimental Rietveld data allows us to distinguish As substituted within the structure from that adsorbed on the surface of both minerals.
dc.descriptionProceedings of the Eighth International Conference on Neutron Scattering
dc.identifierhttps://arxiv.org/abs/0712.1307
dc.identifierhttp://arxiv.org/abs/0712.1307
dc.identifierPhysica B: Condensed Matter 385-386, 2 (2006) 935-937
dc.identifierdoi:10.1016/j.physb.2006.05.276
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/143845
dc.subjectChemical Physics
dc.titleArsenic uptake by gypsum and calcite: Modeling and probing by neutron and x-ray scattering
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