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Experimental method to quantify the ring size distribution in silicate glasses and simulation validation thereof

Silicate glasses have no long-range order and exhibit a short-range order that is often fairly similar to that of their crystalline counterparts. Hence, the out-of-equilibrium nature of glasses is largely encoded in their medium-range order. However, the ring size distribution—the key feature of sil...

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Autores principales: Zhou, Qi, Shi, Ying, Deng, Binghui, Neuefeind, Jörg, Bauchy, Mathieu
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Association for the Advancement of Science 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8262800/
https://www.ncbi.nlm.nih.gov/pubmed/34233881
http://dx.doi.org/10.1126/sciadv.abh1761
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author Zhou, Qi
Shi, Ying
Deng, Binghui
Neuefeind, Jörg
Bauchy, Mathieu
author_facet Zhou, Qi
Shi, Ying
Deng, Binghui
Neuefeind, Jörg
Bauchy, Mathieu
author_sort Zhou, Qi
collection PubMed
description Silicate glasses have no long-range order and exhibit a short-range order that is often fairly similar to that of their crystalline counterparts. Hence, the out-of-equilibrium nature of glasses is largely encoded in their medium-range order. However, the ring size distribution—the key feature of silicate glasses’ medium-range structure—remains invisible to conventional experiments and, hence, is largely unknown. Here, by combining neutron diffraction experiments and force-enhanced atomic refinement simulations for two archetypical silicate glasses, we show that rings of different sizes exhibit a distinct contribution to the first sharp diffraction peak in the structure factor. On the basis of these results, we demonstrate that the ring size distribution of silicate glasses can be determined solely from neutron diffraction patterns, by analyzing the shape of the first sharp diffraction peak. This method makes it possible to uncover the nature of silicate glasses’ medium-range order.
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spelling pubmed-82628002021-07-16 Experimental method to quantify the ring size distribution in silicate glasses and simulation validation thereof Zhou, Qi Shi, Ying Deng, Binghui Neuefeind, Jörg Bauchy, Mathieu Sci Adv Research Articles Silicate glasses have no long-range order and exhibit a short-range order that is often fairly similar to that of their crystalline counterparts. Hence, the out-of-equilibrium nature of glasses is largely encoded in their medium-range order. However, the ring size distribution—the key feature of silicate glasses’ medium-range structure—remains invisible to conventional experiments and, hence, is largely unknown. Here, by combining neutron diffraction experiments and force-enhanced atomic refinement simulations for two archetypical silicate glasses, we show that rings of different sizes exhibit a distinct contribution to the first sharp diffraction peak in the structure factor. On the basis of these results, we demonstrate that the ring size distribution of silicate glasses can be determined solely from neutron diffraction patterns, by analyzing the shape of the first sharp diffraction peak. This method makes it possible to uncover the nature of silicate glasses’ medium-range order. American Association for the Advancement of Science 2021-07-07 /pmc/articles/PMC8262800/ /pubmed/34233881 http://dx.doi.org/10.1126/sciadv.abh1761 Text en Copyright © 2021 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works. Distributed under a Creative Commons Attribution NonCommercial License 4.0 (CC BY-NC). https://creativecommons.org/licenses/by-nc/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution-NonCommercial license (https://creativecommons.org/licenses/by-nc/4.0/) , which permits use, distribution, and reproduction in any medium, so long as the resultant use is not for commercial advantage and provided the original work is properly cited.
spellingShingle Research Articles
Zhou, Qi
Shi, Ying
Deng, Binghui
Neuefeind, Jörg
Bauchy, Mathieu
Experimental method to quantify the ring size distribution in silicate glasses and simulation validation thereof
title Experimental method to quantify the ring size distribution in silicate glasses and simulation validation thereof
title_full Experimental method to quantify the ring size distribution in silicate glasses and simulation validation thereof
title_fullStr Experimental method to quantify the ring size distribution in silicate glasses and simulation validation thereof
title_full_unstemmed Experimental method to quantify the ring size distribution in silicate glasses and simulation validation thereof
title_short Experimental method to quantify the ring size distribution in silicate glasses and simulation validation thereof
title_sort experimental method to quantify the ring size distribution in silicate glasses and simulation validation thereof
topic Research Articles
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8262800/
https://www.ncbi.nlm.nih.gov/pubmed/34233881
http://dx.doi.org/10.1126/sciadv.abh1761
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