Abstract
Silicate glasses have no long range order and a short range order similar to their crystalline counter-parts. Therefore, their key structurally distinct information lies in the medium range. The statistics of rings, describing the 3D connection of tetrahedral units, is a crucial indicator of the medium range structure. However, no experimental techniques have succeeded in quantifying the ring statistics. Here we show a heuristic method to extract ring structure information from the first sharp diffraction peak (FSDP) of the neutron scattering structure factor. We demonstrate that, for 81 commercially important silicate glasses, the real space representation I(r)-s of their FSDPs, can be consistently represented by a sum of three compressed exponentially decaying sine functions with three fixed periodicities. We propose these three characteristic periodicities are commensurate with the statistically averaged sizes of ≤4-, 5- and ≥6-membered rings, with their relative amplitudes reflecting the relative fractions. Our results are validated using Molecular Dynamics simulated glass structures. The derived ring structure information provides an insight into the structural origin of the anomaly in hardness of aluminosilicate glasses.
Original language | English |
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Pages (from-to) | 71-81 |
Number of pages | 11 |
Journal | Journal of Non-Crystalline Solids |
Volume | 516 |
DOIs | |
State | Published - Jul 15 2019 |
Externally published | Yes |
Funding
This manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan ( http://energy.gov/downloads/doe-public-access-plan ). Neutron diffraction measurements at the NOMAD instrument at Oak Ridge National Laboratory 's Spallation Neutron Source were sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences , US Department of Energy . Many thanks are owed to Michelle Everett for technical assistance at NOMAD and Daniel Olds (formerly at ORNL) for the Python algorithm for Fourier transformation of structure factor data. Y. S. is grateful for the generous guidance and constructive suggestions from Anita Zeidler and Philip Salmon of Bath University, and Chris Benmore of Argonne National Lab. The measured partial structure factors of FS are provided by Chris Benmore. We thank Sébastien Le Roux for the instructions of how to use ISAACS for ring counting.
Funders | Funder number |
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Scientific User Facilities Division | |
U.S. Department of Energy | |
Basic Energy Sciences | |
Oak Ridge National Laboratory |
Keywords
- First sharp diffraction peak
- Neutron total scattering
- Ring size distribution