Calcium environment in silicate and aluminosilicate glasses probed by ⁴³Ca MQMAS NMR experiments and MD-GIPAW calculations.
⁴³Ca MQMAS NMR spectra of three silica-based glasses in which Ca²⁺ ions play different structural roles have been collected and processed in order to extract the underlying NMR parameter distributions. The NMR parameters have been interpreted with the help of molecular dynamics simulations and DFT-GIPAW calculations. This synergetic experimental-computational approach has allowed us to investigate the Ca environment, to estimate Ca coordination numbers from MD-derived models, and to push further the discussion about ⁴³Ca NMR sensitivity to the first and second coordination spheres: ⁴³Ca δiso and Ca-O distance can be successfully correlated as a function of Ca coordination number.
Dipartimento di Scienze Chimiche e Geologiche, Università degli Studi di Modena e Reggio Emilia, Via G. Campi 183, 41125 Modena, Italy.
Elisa
E
Gambuzzi
Dipartimento di Scienze Chimiche e Geologiche, Università degli Studi di Modena e Reggio Emilia, Via G. Campi 183, 41125 Modena, Italy.
Alfonso
A
Pedone
Dipartimento di Scienze Chimiche e Geologiche, Università degli Studi di Modena e Reggio Emilia, Via G. Campi 183, 41125 Modena, Italy.
Maria Cristina
MC
Menziani
CEA Marcoule, DEN, Laboratoire d׳étude du Comportement à Long Terme, 30207 Bagnols-sur-Cèze, France.
Frédéric
F
Angeli
CEMHTI-CNRS UPR3079, Conditions Extrêmes et Matériaux: Haute Température et Irradiation, Av. de la Recherche Scientifique, 45071 Orléans cedex 2, France.
Pierre
P
Florian
CEA, IRAMIS, NIMBE, CEA-CNRS UMR 3685, 91191 Gif-sur-Yvette cedex, France. Electronic address: thibault.charpentier@cea.fr.
Thibault
T
Charpentier
(43)Ca MQMAS NMR spectroscopy; GIPAW; Molecular dynamics simulations; Oxide glasses