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      Simulation of kinematic Kikuchi diffraction patterns from atomistic structures

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          Abstract

          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.

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          Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys

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            Dislocation nucleation and defect structure during surface indentation

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              Many-beam dynamical simulation of electron backscatter diffraction patterns.

              We present an approach for the simulation of complete electron backscatter diffraction (EBSD) patterns where the relative intensity distributions in the patterns are accurately reproduced. The Bloch wave theory is applied to describe the electron diffraction process. For the simulation of experimental patterns with a large field of view, a large number of reflecting planes has to be taken into account. This is made possible by the Bethe perturbation of weak reflections. Very good agreement is obtained for simulated and experimental patterns of gallium nitride GaN{0001} at 20kV electron energy. Experimental features like zone-axis fine structure and higher-order Laue zone rings are accurately reproduced. We discuss the influence of the diffraction of the incident beam in our experiment.
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                Author and article information

                Contributors
                Journal
                MethodsX
                MethodsX
                MethodsX
                Elsevier
                2215-0161
                06 September 2018
                2018
                06 September 2018
                : 5
                : 1187-1203
                Affiliations
                [a ]Department of Mechanical Engineering, Brigham Young University, Provo, UT 84602, USA
                [b ]Department of Mechanical and Aerospace Engineering, University of Florida, Gainesville, FL 32611, USA
                [c ]U.S. Army Research Laboratory, Weapons and Materials Research Directorate, Aberdeen Proving Ground, MD 21005, USA
                Author notes
                [* ]Corresponding author. eric.homer@ 123456byu.edu
                Article
                S2215-0161(18)30143-2
                10.1016/j.mex.2018.09.001
                6197776
                6667a78f-7fc2-40ff-90f4-b714845f6eb4
                © 2018 The Author(s)

                This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).

                History
                : 30 December 2017
                : 1 September 2018
                Categories
                Materials Science

                kikuchi diffraction,atomistic simulation,crystal structure,dislocations

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