Abstract
Electron and x-ray diffraction are well-established experimental methods used to explore the atomic scale structure of materials. In this work, a computational algorithm is developed to produce virtual electron and x-ray diffraction patterns directly from atomistic simulations. This algorithm advances beyond previous virtual diffraction methods by using a high-resolution mesh of reciprocal space that eliminates the need for a priori knowledge of the crystal structure being modeled or other assumptions concerning the diffraction conditions. At each point on the reciprocal space mesh, the diffraction intensity is computed via explicit computation of the structure factor equation. To construct virtual selected-area electron diffraction patterns, a hemispherical slice of the reciprocal lattice mesh lying on the surface of the Ewald sphere is isolated and viewed along a specified zone axis. X-ray diffraction line profiles are created by binning the intensity of each reciprocal lattice point by its associated scattering angle, effectively mimicking powder diffraction conditions. The virtual diffraction algorithm is sufficiently generic to be applied to atomistic simulations of any atomic species. In this article, the capability and versatility of the virtual diffraction algorithm is exhibited by presenting findings from atomistic simulations of 〈100〉 symmetric tilt Ni grain boundaries, nanocrystalline Cu models, and a heterogeneous interface formed between α-Al2O3 (0001) and γ-Al2O3 (111).
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Acknowledgements
The authors acknowledge support of the National Science Foundation under grant 0954505. Additional support is provided by the twenty-first century Professorship in Mechanical Engineering at the University of Arkansas. Most simulations in this work were performed on resources supported in part by the National Science Foundation under grants 0963249, 0959124, and 0918970, managed by the Arkansas High Performance Computing Center. Select simulations were performed using the National Science Foundation support XSEDE Network. The authors also acknowledge support of Y. Wang at the Pittsburgh Supercomputing Center and L. Cueva-Parra at Auburn University at Montgomery for assistance in parallelizing the reciprocal space mesh in the virtual diffraction compute.
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Coleman, S.P., Sichani, M.M. & Spearot, D.E. A Computational Algorithm to Produce Virtual X-ray and Electron Diffraction Patterns from Atomistic Simulations. JOM 66, 408–416 (2014). https://doi.org/10.1007/s11837-013-0829-3
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DOI: https://doi.org/10.1007/s11837-013-0829-3