Search

We present a method for performing efficient barycentric interpolation for large grain boundary octonion point sets which reside on the surface of a hypersphere. This method includes removal of degenerate dimensions via singular value decomposition (SVD) transformations and linear projections, determination of intersecting facets via nearest neighbor (NN) searches, and interpolation. This method is useful for hyperspherical point sets for applications such as grain boundaries structure-property models, robotics, and specialized neural networks. We provide a case study of the method applied to the 7-sphere. We provide 1-sphere and 2-sphere visualizations to illustrate important aspects of these dimension reduction and interpolation methods. A MATLAB implementation is available at github.com/sgbaird-5dof/interp. • Barycentric interpolation is combined with hypersphere facet intersections, dimensionality reduction, and linear projections to reduce computational complexity without loss of information • A max nearest neighbor threshold is used in conjunction with facet intersection determination to reduce computational runtime.

One of the limitations of atomistic simulations is that many of the computational tools used to extract structural information from atomic trajectories provide metrics that are not directly compatible with experiments for validation. In this work, to bridge between simulation and experiment, a method is presented to produce simulated Kikuchi diffraction patterns using data from atomistic simulations, without requiring a priori specification of the crystal structure or defect periodicity. The Kikuchi pattern simulation is based on the kinematic theory of diffraction, with Kikuchi line intensities computed via a discrete structure factor calculation. Reciprocal lattice points are mapped to Kikuchi lines using a geometric projection of the reciprocal space data. This method is validated using single crystal atomistic models, and the novelty of this approach is emphasized by simulating kinematic Kikuchi diffraction patterns from an atomistic model containing a nanoscale dislocation loop. Deviations in kinematic Kikuchi line intensities are explained considering the displacement field of the dislocation loop, as is done in diffraction contrast theory. Method: Simulated kinematic Kikuchi diffraction from atomistic simulation, Keywords: Kikuchi diffraction, Atomistic simulation, Crystal structure, Dislocations