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Grand canonically optimized grain boundary phases in hexagonal close-packed titanium

Author

Listed:
  • Enze Chen

    (University of California
    Lawrence Livermore National Laboratory
    Lawrence Berkeley National Laboratory
    Stanford University)

  • Tae Wook Heo

    (Lawrence Livermore National Laboratory)

  • Brandon C. Wood

    (Lawrence Livermore National Laboratory)

  • Mark Asta

    (University of California
    Lawrence Berkeley National Laboratory)

  • Timofey Frolov

    (Lawrence Livermore National Laboratory)

Abstract

Grain boundaries (GBs) profoundly influence the properties and performance of materials, emphasizing the importance of understanding the GB structure and phase behavior. As recent computational studies have demonstrated the existence of multiple GB phases associated with varying the atomic density at the interface, we introduce a validated, open-source GRand canonical Interface Predictor (GRIP) tool that automates high-throughput, grand canonical optimization of GB structures. While previous studies of GB phases have almost exclusively focused on cubic systems, we demonstrate the utility of GRIP in an application to hexagonal close-packed titanium. We perform a systematic high-throughput exploration of tilt GBs in titanium and discover previously unreported structures and phase transitions. In low-angle boundaries, we demonstrate a coupling between point defect absorption and the change in the GB dislocation network topology due to GB phase transformations, which has important implications for the accommodation of radiation-induced defects.

Suggested Citation

  • 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.
    • Handle: RePEc:nat:natcom:v:15:y:2024:i:1:d:10.1038_s41467-024-51330-9
    DOI: 10.1038/s41467-024-51330-9
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    References listed on IDEAS

    as
    1. Timofey Frolov & David L. Olmsted & Mark Asta & Yuri Mishin, 2013. "Structural phase transformations in metallic grain boundaries," Nature Communications, Nature, vol. 4(1), pages 1-7, October.
    2. Thorsten Meiners & Timofey Frolov & Robert E. Rudd & Gerhard Dehm & Christian H. Liebscher, 2020. "Observations of grain-boundary phase transformations in an elemental metal," Nature, Nature, vol. 579(7799), pages 375-378, March.
    3. 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.
    4. 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.
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    1. 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.

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