Topological ordering during flexible to rigid transitions in disordered networks

Matthieu Micoulaut

doi:10.5802/crphys.128

Topological ordering during flexible to rigid transitions in disordered networks
[Ordonnancement topologique lors des transitions flexible-rigide dans les réseaux désordonnés]

Matthieu Micoulaut ¹

¹ Sorbonne Université, Physique théorique de la matière condensée, CNRS UMR 7600, 4 place Jussieu 75252 Paris cedex 05 France

Comptes Rendus. Physique, Volume 24 (2023) no. S1, pp. 133-154.

Résumé
Abstract

Cette contribution se concentre sur l’origine structurale des transitions de flexible à rigide et une possible phase topologique intermédiaire sous-jacente qui se produisent dans une variété de verres structuraux tels que les chalcogénures ou les oxydes modifiés. Ici, en utilisant des simulations de dynamique moléculaire de liquides vitreux densifiés, 2SiO $_{2}$ -Na $_{2}$ O, qui sont connus pour présenter une fenêtre de réversibilité en pression lors d’une transition vitreuse numérique, nous nous concentrons sur des corrélations structurales mettant l’accent sur l’ordre topologique en utilisant le formalisme de Bhatia–Thornton. Les résultats révèlent non seulement que les silicates densifiés présentent un ordre topologique sur des échelles de longueur d’environ 25 Å, mais présentent également des comportements de seuil évidents à proximité de la condition isostatique lorsque le réseau subit une transition de flexible à rigide. Le comptage des contraintes mécaniques de la structure du réseau atomique révèle qu’une échelle de longueur typique caractérisant la décroissance des corrélations topologiques émerge pour les systèmes rigides sous-contraints à $≃$ 3,5 Å, alors que les petites oscillations du vecteur d’onde sont minimales lorsque la condition isostatique est simplement satisfaite. Une analyse supplémentaire basée sur la diffusivité et l’entropie du liquide suggère que le lieu des transitions de flexible à rigide a également des liens avec les anomalies observés dans les liquides tétraédriques densifiés comme l’eau sous pression.

This contribution focuses on the structural origin of flexible to rigid transitions and the possible underlying intermediate phase which have been reported to occur in a variety of network glasses such as chalcogenides or modified oxides. Here, using molecular dynamics simulations of densified glass-forming liquids, 2SiO $_{2}$ -Na $_{2}$ O, which are known to display a numerical reversibility window as a signature of an intermediate phase, we focus on structural functions emphasizing topological ordering using the Bhatia–Thornton formalism. Results not only reveal that densified silicates display topological ordering on lengthscales of about 25 Å, but also display obvious threshold behaviors close to the isostatic condition when the network undergoes a flexible to rigid transition. The mechanical constraint count of the atomic network structure reveals that a typical lengthscale characterizing the decay of topological correlations emerges for stressed rigid systems at $≃$ 3.5 Å, whereas small wavevector oscillations are found to be minimal when the isostatic condition is merely satisfied. An additional analysis building on diffusivity and liquid entropy suggests that the locus of flexible to rigid transitions has also connections with water-like anomalies of densified tetrahedral liquids.

Reçu le : 2022-06-14
Révisé le : 2022-10-14
Accepté le : 2022-10-19
Première publication : 2023-04-20
Publié le : 2024-04-26

DOI : 10.5802/crphys.128

Keywords: Glasses, structure, network rigidity, elastic phase transitions, molecular dynamics simulations
Mot clés : verres, structure, rigidité du réseau, transitions de phase élastiques, simulations de dynamique moléculaire.

Affiliations des auteurs :

Matthieu Micoulaut ¹

¹ Sorbonne Université, Physique théorique de la matière condensée, CNRS UMR 7600, 4 place Jussieu 75252 Paris cedex 05 France

Licence :

CC-BY 4.0

Droits d'auteur : Les auteurs conservent leurs droits

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     title = {Topological ordering during flexible to rigid transitions in disordered networks},
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Matthieu Micoulaut. Topological ordering during flexible to rigid transitions in disordered networks. Comptes Rendus. Physique, Volume 24 (2023) no. S1, pp. 133-154. doi : 10.5802/crphys.128. https://comptes-rendus.academie-sciences.fr/physique/articles/10.5802/crphys.128/

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