Tem diffraction pattern analysis8/9/2023 ![]() 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. Reciprocal lattice points are mapped to Kikuchi lines using a geometric projection of the reciprocal space data. The Kikuchi pattern simulation is based on the kinematic theory of diffraction, with Kikuchi line intensities computed via a discrete structure factor calculation. 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. 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. ![]()
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