Physics – Chemical Physics
Scientific paper
2007-12-08
Physica B: Condensed Matter 385-386, 2 (2006) 935-937
Physics
Chemical Physics
Proceedings of the Eighth International Conference on Neutron Scattering
Scientific paper
10.1016/j.physb.2006.05.276
Here 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.
Bardelli Fabrizio
Charlet Laurent
Cuello Gabriel J.
Fernandez-Martinez Alejandro
Johnson Mark R.
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