The effective vibrational density of states VDOS has been derived from inelastic neutron-scattering data, for isotopically substituted Si 18O2 and Si 16O2 glasses, to gain information about the relative contribution to the Si and O partial VDOS. This is a necessary point of comparison for vibrational mode analyses of molecular-dynamics models. The mass contrast has led to a measurable shift between vibrational mode frequencies in the effective VDOS of Si 18O2 and Si 16O2, which is well reproduced in an ab initio simulation. The vibrational band centered at 100.2 meV is confirmed to have significantly lower contribution from the oxygen partial VDOS, than the higher 150.3 and 135.8 meV and lower energy bands 53.3 meV.

Probing vibrational modes in silica glass using inelastic neutron scattering with mass contrast

CORNO, MARTA;UGLIENGO, Piero;
2010-01-01

Abstract

The effective vibrational density of states VDOS has been derived from inelastic neutron-scattering data, for isotopically substituted Si 18O2 and Si 16O2 glasses, to gain information about the relative contribution to the Si and O partial VDOS. This is a necessary point of comparison for vibrational mode analyses of molecular-dynamics models. The mass contrast has led to a measurable shift between vibrational mode frequencies in the effective VDOS of Si 18O2 and Si 16O2, which is well reproduced in an ab initio simulation. The vibrational band centered at 100.2 meV is confirmed to have significantly lower contribution from the oxygen partial VDOS, than the higher 150.3 and 135.8 meV and lower energy bands 53.3 meV.
2010
81
6
060301-1
060301-4
http://prb.aps.org/abstract/PRB/v81/i6/e060301
vitreous silica; DYNAMICS; SPECTRUM; density
R. Haworth; G. Mountjoy; M. Corno; P. Ugliengo; R.J. Newport
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2318/132538
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