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Autonomously revealing hidden local structures in supercooled liquids

Author

Listed:
  • Emanuele Boattini

    (Utrecht University)

  • Susana Marín-Aguilar

    (Laboratoire de Physique des Solides)

  • Saheli Mitra

    (Laboratoire de Physique des Solides)

  • Giuseppe Foffi

    (Laboratoire de Physique des Solides)

  • Frank Smallenburg

    (Laboratoire de Physique des Solides)

  • Laura Filion

    (Utrecht University)

Abstract

Few questions in condensed matter science have proven as difficult to unravel as the interplay between structure and dynamics in supercooled liquids. To explore this link, much research has been devoted to pinpointing local structures and order parameters that correlate strongly with dynamics. Here we use an unsupervised machine learning algorithm to identify structural heterogeneities in three archetypical glass formers—without using any dynamical information. In each system, the unsupervised machine learning approach autonomously designs a purely structural order parameter within a single snapshot. Comparing the structural order parameter with the dynamics, we find strong correlations with the dynamical heterogeneities. Moreover, the structural characteristics linked to slow particles disappear further away from the glass transition. Our results demonstrate the power of machine learning techniques to detect structural patterns even in disordered systems, and provide a new way forward for unraveling the structural origins of the slow dynamics of glassy materials.

Suggested Citation

  • Emanuele Boattini & Susana Marín-Aguilar & Saheli Mitra & Giuseppe Foffi & Frank Smallenburg & Laura Filion, 2020. "Autonomously revealing hidden local structures in supercooled liquids," Nature Communications, Nature, vol. 11(1), pages 1-9, December.
    • Handle: RePEc:nat:natcom:v:11:y:2020:i:1:d:10.1038_s41467-020-19286-8
    DOI: 10.1038/s41467-020-19286-8
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    Cited by:

    1. Levashov, V.A. & Ryltsev, R.E. & Chtchelkatchev, N.M., 2022. "Investigation of the degree of local structural similarity between the parent-liquid and children-crystal states for a model soft matter system," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 585(C).
    2. Thomas J. Hardin & Michael Chandross & Rahul Meena & Spencer Fajardo & Dimitris Giovanis & Ioannis Kevrekidis & Michael L. Falk & Michael D. Shields, 2024. "Revealing the hidden structure of disordered materials by parameterizing their local structural manifold," Nature Communications, Nature, vol. 15(1), pages 1-11, December.
    3. Rituparno Mandal & Corneel Casert & Peter Sollich, 2022. "Robust prediction of force chains in jammed solids using graph neural networks," Nature Communications, Nature, vol. 13(1), pages 1-7, December.

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