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Modelling atomic and nanoscale structure in the silicon–oxygen system through active machine learning

Author

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  • Linus C. Erhard

    (Technische Universität Darmstadt)

  • Jochen Rohrer

    (Technische Universität Darmstadt)

  • Karsten Albe

    (Technische Universität Darmstadt)

  • Volker L. Deringer

    (University of Oxford)

Abstract

Silicon–oxygen compounds are among the most important ones in the natural sciences, occurring as building blocks in minerals and being used in semiconductors and catalysis. Beyond the well-known silicon dioxide, there are phases with different stoichiometric composition and nanostructured composites. One of the key challenges in understanding the Si–O system is therefore to accurately account for its nanoscale heterogeneity beyond the length scale of individual atoms. Here we show that a unified computational description of the full Si–O system is indeed possible, based on atomistic machine learning coupled to an active-learning workflow. We showcase applications to very-high-pressure silica, to surfaces and aerogels, and to the structure of amorphous silicon monoxide. In a wider context, our work illustrates how structural complexity in functional materials beyond the atomic and few-nanometre length scales can be captured with active machine learning.

Suggested Citation

  • Linus C. Erhard & Jochen Rohrer & Karsten Albe & Volker L. Deringer, 2024. "Modelling atomic and nanoscale structure in the silicon–oxygen system through active machine learning," Nature Communications, Nature, vol. 15(1), pages 1-12, December.
  • Handle: RePEc:nat:natcom:v:15:y:2024:i:1:d:10.1038_s41467-024-45840-9
    DOI: 10.1038/s41467-024-45840-9
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    References listed on IDEAS

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    2. Volker L. Deringer & Noam Bernstein & Gábor Csányi & Chiheb Mahmoud & Michele Ceriotti & Mark Wilson & David A. Drabold & Stephen R. Elliott, 2021. "Origins of structural and electronic transitions in disordered silicon," Nature, Nature, vol. 589(7840), pages 59-64, January.
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