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

2021 ◽  
Vol 7 (28) ◽  
pp. eabh1761
Author(s):  
Qi Zhou ◽  
Ying Shi ◽  
Binghui Deng ◽  
Jörg Neuefeind ◽  
Mathieu Bauchy

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.

2019 ◽  
Vol 516 ◽  
pp. 71-81 ◽  
Author(s):  
Ying Shi ◽  
Jörg Neuefeind ◽  
Dong Ma ◽  
Katharine Page ◽  
Lisa A. Lamberson ◽  
...  

2020 ◽  
Vol 6 (37) ◽  
pp. eabc2320
Author(s):  
Søren S. Sørensen ◽  
Christophe A. N. Biscio ◽  
Mathieu Bauchy ◽  
Lisbeth Fajstrup ◽  
Morten M. Smedskjaer

Despite the numerous technological applications of amorphous materials, such as glasses, the understanding of their medium-range order (MRO) structure—and particularly the origin of the first sharp diffraction peak (FSDP) in the structure factor—remains elusive. Here, we use persistent homology, an emergent type of topological data analysis, to understand MRO structure in sodium silicate glasses. To enable this analysis, we introduce a self-consistent categorization of rings with rigorous geometrical definitions of the structural entities. Furthermore, we enable quantitative comparison of the persistence diagrams by computing the cumulative sum of all points weighted by their lifetime. On the basis of these analysis methods, we show that the approach can be used to deconvolute the contributions of various MRO features to the FSDP. More generally, the developed methodology can be applied to analyze and categorize molecular dynamics data and understand MRO structure in any class of amorphous solids.


2013 ◽  
Vol 65 ◽  
pp. 50-57 ◽  
Author(s):  
Domingos De Sousa Meneses ◽  
Myriam Eckes ◽  
Leire del Campo ◽  
Cristiane N. Santos ◽  
Yann Vaills ◽  
...  

1996 ◽  
Vol 128 (1-4) ◽  
pp. 77-91 ◽  
Author(s):  
L. Cormier ◽  
S. Creux ◽  
L. Galoisy ◽  
G. Calas ◽  
Ph. Gaskell

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