Communication Dans Un Congrès Année : 2024

Evidence of percolation transitions in silica glass under pressure

Résumé

In order to explore the structural mechanisms responsible for the plastic behavior and polyamorphism in silica glasses v-SiO2, we have performed Molecular Dynamics (MD) simulations using different approaches. Recently, a Density Functional Tight-Binding (DFTB) (1) study has shown that the structural changes from low- to high-density amorphous structures in v-SiO2 occur through a sequence of percolation transitions (2). These transitions also explain some of the mechanical properties of v-SiO2. To gain a deeper insight into the properties of the clusters and percolations networks, we have performed classical MD simulations using a reliable pair potential (3). Due to its low computational load, this method has allowed us to significantly increase the size of the simulated system and have access to large length scales, from 2.5 to 12.0 nm. Similar percolation transitions have been identified also for these new models. Generating several orders of magnitude of cluster sizes allows the extraction of scaling laws associated with each property of the clusters such as mass, correlation length, order parameter etc... The scaling of such properties is correlated to the critical exponents or the fractal dimensionality of the clusters. The collection of these quantities related to the transitions for the different connectivities SiO4-SiO4, SiO5-SiO5, SiO6-SiO6 and SiO6-stishovite, leads to the characterization of the percolation model, providing compelling evidence for amorphous- amorphous “phase” transitions in compressed silica glasses.
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Dates et versions

hal-04876552 , version 1 (09-01-2025)

Identifiants

  • HAL Id : hal-04876552 , version 1

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Julien Perradin, Simona Ispas, A. Hasmy, B. Hehlen. Evidence of percolation transitions in silica glass under pressure. 15th International Conference on the Structure of Non-Crystalline Materials., Jul 2024, Cambridge (Angleterre), United Kingdom. ⟨hal-04876552⟩
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