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Predicting phase behavior of grain boundaries with evolutionary search and machine learning

Author

Listed:
  • Qiang Zhu

    (University of Nevada)

  • Amit Samanta

    (Lawrence Livermore National Laboratory)

  • Bingxi Li

    (University of California Davis)

  • Robert E. Rudd

    (Lawrence Livermore National Laboratory)

  • Timofey Frolov

    (Lawrence Livermore National Laboratory)

Abstract

The study of grain boundary phase transitions is an emerging field until recently dominated by experiments. The major bottleneck in the exploration of this phenomenon with atomistic modeling has been the lack of a robust computational tool that can predict interface structure. Here we develop a computational tool based on evolutionary algorithms that performs efficient grand-canonical grain boundary structure search and we design a clustering analysis that automatically identifies different grain boundary phases. Its application to a model system of symmetric tilt boundaries in Cu uncovers an unexpected rich polymorphism in the grain boundary structures. We find new ground and metastable states by exploring structures with different atomic densities. Our results demonstrate that the grain boundaries within the entire misorientation range have multiple phases and exhibit structural transitions, suggesting that phase behavior of interfaces is likely a general phenomenon.

Suggested Citation

  • 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.
    • Handle: RePEc:nat:natcom:v:9:y:2018:i:1:d:10.1038_s41467-018-02937-2
    DOI: 10.1038/s41467-018-02937-2
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    Cited by:

    1. Takehito Seki & Toshihiro Futazuka & Nobusato Morishige & Ryo Matsubara & Yuichi Ikuhara & Naoya Shibata, 2023. "Incommensurate grain-boundary atomic structure," Nature Communications, Nature, vol. 14(1), pages 1-7, December.
    2. Lena Langenohl & Tobias Brink & Rodrigo Freitas & Timofey Frolov & Gerhard Dehm & Christian H. Liebscher, 2022. "Dual phase patterning during a congruent grain boundary phase transition in elemental copper," Nature Communications, Nature, vol. 13(1), pages 1-11, December.
    3. Enze Chen & Tae Wook Heo & Brandon C. Wood & Mark Asta & Timofey Frolov, 2024. "Grand canonically optimized grain boundary phases in hexagonal close-packed titanium," Nature Communications, Nature, vol. 15(1), pages 1-10, December.
    4. 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.

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