Kansuwan, Panya

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Kansuwan, Panya
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Kansuwan, P.
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panya.ka@kmitl.ac.th

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    Item type:Publication,
    Grain boundary plane rotation analysis for FCC bicrystal structures using MD simulation
    (2022-03-01)
    Chiba, Ryoichi
    ;
    Kansuwan, Panya
    Grain boundary (GB) plane rotation, one of the GB engineering mechanisms, was investigated using the activation-relaxation technique by molecular dynamics simulation. The simulation systems considered in this work are bicrystals with Lennard-Jones-type interatomic potential. The systems of four GB types established are symmetric (SYM), asymmetric (ASYM), symmetric zigzag (SZ), and high-angle zigzag (HZ) models. Of the first two models, ς5 (310) for SYM and 36.87∘ tilted for ASYM particularly provided reference atomic potential energy distributions and structures at minimum energy state at 0 K. The characteristic of SYM is the discrete atomistic potential distributions which are distinct from ASYM. The other two models based on zigzag-like GBs were created by rotating GB planes about [001] at the center of a ς5 (310)GB system for the SZ case and a high-angle GB system for the HZ case. Simulation results show that the initially tilted GBs kinetically transferred to relaxed states for shorter-length GBs through a series of curved GBs. The GBs consist of different combinations of order defect segments, amorphous regions, and defect-free regions. A mechanism proposed is the GB plane rotation, the rate of which is structure-dependent. A low-ς coincidence site lattice boundary section can stabilize the systems at a specified metastable state.