Abstract
Ab initio force constants calculated for Si-O stretch and Si...Si non-bonded interactions in H6Si2O7 are found comparable with experimental values derived from the lattice dynamics of α quartz. The bulk moduli of α quartz and α cristobalite are calculated using the molecular Si...Si force constant and assuming rigid regular SiO4 tetrahedra. In the case (α quartz) where data are available the calculation agrees well with experiment.
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Newton, M.D., O'Keeffe, M. & Gibbs, G.V. Ab initio calculation of interatomic force constants in H6Si2O7 and the bulk modulus of α quartz and α cristobalite. Phys Chem Minerals 6, 305–312 (1980). https://doi.org/10.1007/BF00307620
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DOI: https://doi.org/10.1007/BF00307620