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An unconstrained approach to systematic structural and energetic screening of materials interfaces

Author

Listed:
  • Giovanni Liberto

    (Università degli Studi di Milano-Bicocca)

  • Ángel Morales-García

    (Universitat de Barcelona)

  • Stefan T. Bromley

    (Universitat de Barcelona
    Institució Catalana de Recerca i Estudis Avançats (ICREA))

Abstract

From grain boundaries and heterojunctions to manipulating 2D materials, solid-solid interfaces play a key role in many technological applications. Understanding and predicting properties of these complex systems present an ongoing and increasingly important challenge. Over the last few decades computer simulation of interfaces has become vastly more powerful and sophisticated. However, theoretical interface screening remains based on largely heuristic methods and is strongly biased to systems that are amenable to modelling within constrained periodic cell approaches. Here we present an unconstrained and generally applicable non-periodic screening approach for systematic exploration of material’s interfaces based on extracting and aligning disks from periodic reference slabs. Our disk interface method directly and accurately describes how interface structure and energetic stability depends on arbitrary relative displacements and twist angles of two interacting surfaces. The resultant detailed and comprehensive energetic stability maps provide a global perspective for understanding and designing interfaces. We confirm the power and utility of our method with respect to the catalytically important TiO2 anatase (101)/(001) and TiO2 anatase (101)/rutile (110) interfaces.

Suggested Citation

  • Giovanni Liberto & Ángel Morales-García & Stefan T. Bromley, 2022. "An unconstrained approach to systematic structural and energetic screening of materials interfaces," Nature Communications, Nature, vol. 13(1), pages 1-10, December.
  • Handle: RePEc:nat:natcom:v:13:y:2022:i:1:d:10.1038_s41467-022-33414-6
    DOI: 10.1038/s41467-022-33414-6
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    References listed on IDEAS

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    1. Lin Sun & Miguel A. L. Marques & Silvana Botti, 2021. "Direct insight into the structure-property relation of interfaces from constrained crystal structure prediction," Nature Communications, Nature, vol. 12(1), pages 1-10, December.
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    3. Yuan Cao & Valla Fatemi & Shiang Fang & Kenji Watanabe & Takashi Taniguchi & Efthimios Kaxiras & Pablo Jarillo-Herrero, 2018. "Unconventional superconductivity in magic-angle graphene superlattices," Nature, Nature, vol. 556(7699), pages 43-50, April.
    4. Qiang Zhu & Amit Samanta & Bingxi Li & Robert E. Rudd & Timofey Frolov, 2018. "Predicting phase behavior of grain boundaries with evolutionary search and machine learning," Nature Communications, Nature, vol. 9(1), pages 1-9, December.
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