The effect of crystal defects on 3D high-resolution diffraction peaks: A FFT-based method

Komlavi Senyo Eloh, Alain Jacques, Gabor Ribarik, Stéphane Berbenni

Research output: Contribution to journalArticle

1 Citation (Scopus)


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.

Original languageEnglish
Article number1669
Issue number9
Publication statusPublished - Sep 9 2018


  • Diffraction
  • Discrete green operator
  • Dislocations
  • Fast Fourier transform (FFT)-based method
  • Scattered intensity
  • Simulated diffraction peaks
  • Sub-voxel method
  • Voxelization artifacts

ASJC Scopus subject areas

  • Materials Science(all)

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