ArticleScientific reports2023
Machine learning molecular dynamics reveals the structural origin of the first sharp diffraction peak in high-density silica glasses.
Article in Scientific reports, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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3 citing papers in PubMed.
- Symmetry transitions beyond the nanoscale in pressurized silica glass.Proceedings of the National Academy of Sciences of the United States of America · 2025Article
- Pressure-induced amorphous-amorphous transition in pre-densified silica glass: an experimental exploration of the potential energy landscape.Scientific reports · 2025Article
- Ab Initio Molecular Dynamics Study of Trivalent Rare Earth Rich Borate Glasses: Structural Insights and Formation Mechanisms.The journal of physical chemistry. B · 2024Article
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7 authors.
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Abstract
The first sharp diffraction peak (FSDP) in the total structure factor has long been regarded as a characteristic feature of medium-range order (MRO) in amorphous materials with a polyhedron network, and its underlying structural origin is a subject of ongoing debate. In this study, we utilized machine learning molecular dynamics (MLMD) simulations to explore the origin of FSDP in two typical high-density silica glasses: silica glass under pressure and permanently densified glass. Our MLMD simulations accurately reproduce the structural properties of high-density silica glasses observed in experiments, including changes in the FSDP intensity depending on the compression temperature. By analyzing the simulated silica glass structures, we uncover the structural origin responsible for the changes in the MRO at high density in terms of the periodicity between the ring centers and the shape of the rings. The reduction or enhancement of MRO in the high-density silica glasses can be attributed to how the rings deform under compression.
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