Graph theory-based structural analysis on density anomaly of silica glass

DOI

Understanding the structure of glassy materials represents a tremendous challenge for both experiments and computations. Despite decades of scientific research, for instance, the structural origin of the density anomaly in silica glasses is still not well understood. Atomistic simulations based on molecular dynamics (MD) produce atomically resolved structure, but extracting insights about the role of disorder in the density anomaly is challenging. Here, we propose to quantify the topological differences between structural arrangements from MD trajectories using a graph-theoretical approach, such that structural differences in silica glasses that exhibit density anomaly can be captured. To balance the accuracy and speed of the MD simulations, we utilized force matching potentials to generate the silica glass structures. This approach involves casting all-atom glass configurations as networks, and subsequently applying a graph-similarity metric (D-measure). Calculated D-measure values are then taken as the topological distances between two configurations. By measuring the topological distances of configurations in silica glass simulated structures across a range of temperatures, distinct structural features could be observed at temperatures higher than the fictive temperature. In addition to quantifying structural changes in the full simulation box, we compared topological distances between local atomic environments in the glass and crystalline silica phases. Evidence from this approach suggests that more coesite-like local structures, which are less symmetric, emerge in silica glasses when density is at a minimum during the heating process.

Identifier
DOI https://doi.org/10.24435/materialscloud:yv-e7
Related Identifier https://arxiv.org/abs/2111.07452
Related Identifier https://doi.org/10.1016/j.commatsci.2023.112190
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:5d-83
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:1108
Provenance
Creator Tan, Aik Rui; Urata, Shingo; Yamada, Masatsugu; Gómez-Bombarelli, Rafael
Publisher Materials Cloud
Contributor Tan, Aik Rui; Urata, Shingo; Yamada, Masatsugu; Gómez-Bombarelli, Rafael
Publication Year 2021
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format text/markdown; application/zip
Discipline Materials Science and Engineering