High-Pressure Transformation of SiO_{2} 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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neutron diffraction
molecular dynamics
glass
rings
silica glass
densification
coordination number
x ray diffraction
simulation

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High-Pressure Transformation of SiO_{2} Glass from a Tetrahedral to an Octahedral Network : A Joint Approach Using Neutron Diffraction and Molecular Dynamics. / 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.

In: Physical Review Letters, Vol. 113, No. 13, 135501, 26.09.2014, p. 1-5.

Research output: Contribution to journalArticle

Zeidler, A, Wezka, K, Rowlands, RF, Whittaker, DAJ, Salmon, PS, Polidori, A, Drewitt, JWE, Klotz, S, Fischer, HE, Wilding, MC, Bull, CL, Tucker, MG & Wilson, M 2014, 'High-Pressure Transformation of SiO_{2} Glass from a Tetrahedral to an Octahedral Network: A Joint Approach Using Neutron Diffraction and Molecular Dynamics', Physical Review Letters, vol. 113, no. 13, 135501, pp. 1-5. https://doi.org/10.1103/PhysRevLett.113.135501
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. / High-Pressure Transformation of SiO_{2} Glass from a Tetrahedral to an Octahedral Network : A Joint Approach Using Neutron Diffraction and Molecular Dynamics. In: Physical Review Letters. 2014 ; Vol. 113, No. 13. pp. 1-5.
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