High-Pressure Transformation of <span class="aps-inline-formula"><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><mrow><msub><mrow><mi>SiO</mi></mrow><mrow><mn>2</mn></mrow></msub></mrow></math></span> Glass from a Tetrahedral to an Octahedral Network: A Joint Approach Using Neutron Diffraction and Molecular Dynamics - CNRS - Centre national de la recherche scientifique Accéder directement au contenu
Article Dans Une Revue Biophysical Reviews and Letters Année : 2014

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

Résumé

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.

Dates et versions

hal-01093396 , version 1 (10-12-2014)

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Anita Zeidler, Kamil Wezka, Ruth F. Rowlands, Dean A. j. Whittaker, Philip S. Salmon, et al.. High-Pressure Transformation of SiO2 Glass from a Tetrahedral to an Octahedral Network: A Joint Approach Using Neutron Diffraction and Molecular Dynamics. Biophysical Reviews and Letters, 2014, 113 (13), pp.135501. ⟨10.1103/PhysRevLett.113.135501⟩. ⟨hal-01093396⟩
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