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Heterogeneity in homogeneous nucleation from billion-atom molecular dynamics simulation of solidification of pure metal

Author

Listed:
  • Yasushi Shibuta

    (The University of Tokyo)

  • Shinji Sakane

    (Graduate School of Science and Technology, Kyoto Institute of Technology)

  • Eisuke Miyoshi

    (Graduate School of Science and Technology, Kyoto Institute of Technology)

  • Shin Okita

    (The University of Tokyo)

  • Tomohiro Takaki

    (Faculty of Mechanical Engineering, Kyoto Institute of Technology)

  • Munekazu Ohno

    (Division of Materials Science and Engineering, Faculty of Engineering, Hokkaido University)

Abstract

Can completely homogeneous nucleation occur? Large scale molecular dynamics simulations performed on a graphics-processing-unit rich supercomputer can shed light on this long-standing issue. Here, a billion-atom molecular dynamics simulation of homogeneous nucleation from an undercooled iron melt reveals that some satellite-like small grains surrounding previously formed large grains exist in the middle of the nucleation process, which are not distributed uniformly. At the same time, grains with a twin boundary are formed by heterogeneous nucleation from the surface of the previously formed grains. The local heterogeneity in the distribution of grains is caused by the local accumulation of the icosahedral structure in the undercooled melt near the previously formed grains. This insight is mainly attributable to the multi-graphics processing unit parallel computation combined with the rapid progress in high-performance computational environments.

Suggested Citation

  • Yasushi Shibuta & Shinji Sakane & Eisuke Miyoshi & Shin Okita & Tomohiro Takaki & Munekazu Ohno, 2017. "Heterogeneity in homogeneous nucleation from billion-atom molecular dynamics simulation of solidification of pure metal," Nature Communications, Nature, vol. 8(1), pages 1-9, December.
    • Handle: RePEc:nat:natcom:v:8:y:2017:i:1:d:10.1038_s41467-017-00017-5
    DOI: 10.1038/s41467-017-00017-5
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    Cited by:

    1. Nathan R. Kern & Jumin Lee & Yeol Kyo Choi & Wonpil Im, 2024. "CHARMM-GUI Multicomponent Assembler for modeling and simulation of complex multicomponent systems," Nature Communications, Nature, vol. 15(1), pages 1-14, December.
    2. Cheng, Guang & Wang, Xiaoli & Chen, Kaiyuan & Zhang, Yang & Venkatesh, T.A. & Wang, Xiaolin & Li, Zunzhao & Yang, Jing, 2023. "Probing the effects of hydrogen on the materials used for large-scale transport of hydrogen through multi-scale simulations," Renewable and Sustainable Energy Reviews, Elsevier, vol. 182(C).

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