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Materials 2018, 11(9), 1669; https://doi.org/10.3390/ma11091669

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

1
Laboratory of Excellence on Design of Alloy Metals for low-mAss Structures (DAMAS), Université de Lorraine, f-57073 Metz, France
2
Institut Jean Lamour (IJL), Université de Lorraine, CNRS, f-54000 Nancy, France
3
Laboratoire d’Etude des Microstructures et de Mécanique des Matériaux (LEM3), Université de Lorraine, CNRS, f-57073 Metz, France
4
Department of Materials Physics, Eötvös University, h-1117 Budapest, Hungary
*
Author to whom correspondence should be addressed.
Received: 28 June 2018 / Revised: 4 August 2018 / Accepted: 31 August 2018 / Published: 9 September 2018
(This article belongs to the Special Issue Design of Alloy Metals for Low-Mass Structures)
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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. View Full-Text
Keywords: dislocations; diffraction; fast Fourier transform (FFT)-based method; discrete green operator; voxelization artifacts; sub-voxel method; simulated diffraction peaks; scattered intensity dislocations; diffraction; fast Fourier transform (FFT)-based method; discrete green operator; voxelization artifacts; sub-voxel method; simulated diffraction peaks; scattered intensity
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).
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Eloh, K.S.; Jacques, A.; Ribarik, G.; Berbenni, S. The Effect of Crystal Defects on 3D High-Resolution Diffraction Peaks: A FFT-Based Method. Materials 2018, 11, 1669.

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