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