Loading...
Grain boundary plane rotation analysis for FCC bicrystal structures using MD simulation
Author(s)
Chiba, Ryoichi
Date Issued
March 1, 2022
Type
Article
Abstract
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.
Citation
International Journal of Computational Materials Science and Engineering, 11(1), 2022