The Effect of Crystal Defects on 3D High-Resolution Diffraction Peaks: A FFT-Based Method

Eloh, Komlavi Senyo and Jacques, Alain and Ribarik, Gabor and Berbenni, Stephane (2018) The Effect of Crystal Defects on 3D High-Resolution Diffraction Peaks: A FFT-Based Method. Materials, 11 (9). No. 1669. ISSN 1996-1944, ESSN: 1996-1944

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Abstract

Forward modeling of diffraction peaks is a potential way to compare the results of theoretical mechanical simulations and experimental X-ray diffraction (XRD) data recorded during in situ experiments. As the input data are the strain or displacement field within a representative volume of the material containing dislocations, a computer-aided efficient and accurate method to generate these fields is necessary. With this aim, a current and promising numerical method is based on the use of the fast Fourier transform (FFT)-based method. However, classic FFT-based methods present some numerical artifacts due to the Gibbs phenomenon or “aliasing” and to “voxelization” effects. Here, we propose several improvements: first, a consistent discrete Green operator to remove “aliasing” effects; and second, a method to minimize the voxelization artifacts generated by dislocation loops inclined with respect to the computational grid. Then, we show the effect of these improvements on theoretical diffraction peaks.

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