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  • High-Pressure Transformatio...
    Zeidler, Anita; Wezka, Kamil; Rowlands, Ruth F.; Whittaker, Dean A. j.; Salmon, Philip S.; Polidori, Annalisa; Drewitt, James W. e.; Klotz, Stefan; Fischer, Henry E.; Wilding, Martin C.; Bull, Craig L.; Tucker, Matthew G.; Wilson, Mark

    Biophysical reviews and letters, 2014-Sep-26, Letnik: 113, Številka: 13
    Journal Article

    A combination of in situ high-pressure neutron diffraction at pressures up to 17.5(5) GPa and moleculardynamics simulations employing a many-body interatomic potential model is used to investigate thestructure of cold-compressed silica glass. The simulations give a good account of the neutron diffractionresults and of existing x-ray diffraction results at pressures up to ∼60 GPa. On the basis of the moleculardynamics results, an atomistic model for densification is proposed in which rings are “zipped” by a pairingof five- and/or sixfold coordinated Si sites. The model gives an accurate description for the dependence ofthe mean primitive ring size hni on the mean Si-O coordination number, thereby linking a parameter that issensitive to ordering on multiple length scales to a readily measurable parameter that describes the localcoordination environment.