High-Pressure Transformation of SiO2 Glass from a Tetrahedral to an Octahedral Network: A Joint Approach Using Neutron Diffraction and Molecular Dynamics

Anita Zeidler, Kamil Wezka, Ruth F Rowlands, Dean A J Whittaker, Philip S Salmon, Annalisa Polidori, James W E Drewitt, Stefan Klotz, Henry E Fischer, Martin C Wilding, Craig L Bull, Matthew G Tucker, Mark Wilson

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Abstract

A combination of in situ high-pressure neutron diffraction at pressures up to 17.5(5) GPa and molecular dynamics simulations employing a many-body interatomic potential model is used to investigate the structure of cold-compressed silica glass. The simulations give a good account of the neutron diffraction results and of existing x-ray diffraction results at pressures up to ∼60  GPa. On the basis of the molecular dynamics results, an atomistic model for densification is proposed in which rings are "zipped" by a pairing of five- and/or sixfold coordinated Si sites. The model gives an accurate description for the dependence of the mean primitive ring size ⟨n⟩ on the mean Si-O coordination number, thereby linking a parameter that is sensitive to ordering on multiple length scales to a readily measurable parameter that describes the local coordination environment.
Original languageEnglish
Article number135501
Pages (from-to)1-5
Number of pages5
JournalPhysical Review Letters
Volume113
Issue number13
Early online date23 Sep 2014
DOIs
Publication statusPublished - 26 Sep 2014

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    Zeidler, A., Wezka, K., Rowlands, R. F., Whittaker, D. A. J., Salmon, P. S., Polidori, A., Drewitt, J. W. E., Klotz, S., Fischer, H. E., Wilding, M. C., Bull, C. L., Tucker, M. G., & Wilson, M. (2014). High-Pressure Transformation of SiO2 Glass from a Tetrahedral to an Octahedral Network: A Joint Approach Using Neutron Diffraction and Molecular Dynamics. Physical Review Letters, 113(13), 1-5. [135501]. https://doi.org/10.1103/PhysRevLett.113.135501