First-principles calculation of the (super 17)O NMR parameters of a calcium aluminosilicate glass

Article Abstract:

The (super 17)O NMR parameters of an amorphous calcium aluminisilicate (CAS) is computed from first-principles. The atomic coordinates of a CAS glass of composition (CaO)0.21(Al2O3)0.12(SiO2)0.67 were obtained by quenching a liquid to room temperature by the means of ab initio molecular-dynamics simulations of the Car-Parrinello type.

Metal ores, not elsewhere classified, All Other Metal Ore Mining, Silicon & Inorganic Compounds, Alumina, Calcium & Compounds, Nuclear magnetic resonance, Magnetic properties, Aluminum oxide, Calcium compounds, Silicon compounds

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First-principles calculations of (super 17) O, (super 29) Si, and (super 23) Na NMR spectra of sodium silicate crystals and glasses

Article Abstract:

The results of first-principles calculations of nuclear magnetic resonance (NMR) parameters are presented. The calculations have been performed using the recently introduced gauge including projector augmented wave (GIPAW) method, which was specially devised for periodic systems.

Potassium & Sodium Compounds, Sodium & Sodium Compounds, Sodium Silicate, Usage, Sodium compounds, Structure

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First-principles calculation of (super 17)O and (super 25)Mg NMR shieldings in MgO at finite temperature: Rovibrational effect in solids

Article Abstract:

The temperature dependence of (super 17)O and (super 25)Mg NMR chemicals shifts in solid MgO was calculated by using a first-principles approach. The results of the study showed that the chemical shift behavior with temperature cannot be explained by thermal expansion alone.

Magnesium Compounds, Spectra, Thermal properties, Thermal stresses

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