Fig. 3: Simulation orientation analysis.

MD simulations showing changes in local grain orientations (LGOs,θ) towards near-equilibrium configurations (~ 25 million simulation timesteps). Left column: Histograms of simulated (black line) and expected seed LGO distributions (gray peaks). Red lines indicate the expected LGOs of particles in each seed. Histogram bin frequencies (arbitrary units) for simulation lattice orientations were averaged after θ reached a constant value. The thickness of the black line represents the standard deviation of frequency for each bin. Gray peaks are expected probability density functions (PDF) for the reference grain (θ = 0°) and rotated grain. PDFs are calculated from single-seeded simulations. Peaks for the reference seed are centered at θ = 0° and peaks for the rotated seed are centered at θ = (a) 3°, (b) 9°, (c) 10°, and (d) 15°, respectively. Middle column: Spatially binned simulation frames at 25 million timesteps for each set of seeds. Here, coarse-grained images are shown, rather than images with atomic level resolution, because they show grain rotation and GB characteristics more clearly. One pixel or cell represents 20 particles on average. All images show the aperiodic {00001} plane of our d-QC simulations. Colorbars for θ are below each histogram (left) and correspond to the orientation in the histogram axes, where yellow-orange corresponds to particles that align with the reference seed (θ = 0°). Bright blue corresponds to particles that align with the rotated seed. Dark regions on the colorbar correspond to angles along the shortest arc between 0° and the rotated seed and white regions on the colorbar indicate angles along the longest arc between 0° and the rotated seed. White regions typically correspond to liquid regions, which are not visible in fully crystallized simulations frames (middle column), but are visible during growth, when liquid is still present in simulation. Right column: Calculated diffraction patterns based on the atomic level resolution simulations used in the middle column. Note the diffraction patterns of a and b are indicative of a single d-QC. On the other hand, the diffraction patterns of c and d suggest the presence of two d-QCs with different orientations.