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

Research output: Contribution to journalArticlepeer-review

114 Scopus citations

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 ∼60GPa. 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.

Original languageEnglish
Article number135501
JournalPhysical Review Letters
Volume113
Issue number3
DOIs
StatePublished - Sep 23 2014
Externally publishedYes

Funding

FundersFunder number
Engineering and Physical Sciences Research CouncilEP/G008795/1, EP/J009741/1

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