New software to model energy dispersive X-ray diffraction in polycrystalline materials

B. Ghammraoui (1) , J. Tabary (1) , S. Pouget (1) , C. Paulus (1) , V. Moulin (1) , Loick Verger (1) , Philippe Duvauchelle (2)

1 CEA-LETI - Commissariat à l'énergie atomique et aux énergies alternatives - Laboratoire d'Electronique et de Technologie de l'Information
2 LVA - Laboratoire Vibrations Acoustique

Detection of illicit materials, such as explosives or drugs, within mixed samples is a major issue, both for general security and as part of forensic analyses. In this paper, we describe a new code simulating energy dispersive X-ray diffraction patterns in polycrystalline materials. This program, SinFullscat, models diffraction of any object in any diffractometer system taking all physical phenomena, including amorphous background, into account. Many system parameters can be tuned: geometry, collimators (slit and cylindrical), sample properties. X-ray source and detector energy resolution. Good agreement between simulations and experimental data was obtained. Simulations using explosive materials indicated that parameters such as the diffraction angle or the energy resolution of the detector have a significant impact on the diffraction signature of the material inspected. This software will be a convenient tool to test many diffractometer configurations, providing information on the one that best restores the spectral diffraction signature of the materials of interest. (C) 2011 Published by Elsevier B.V.

Mots clés: EDXRD; Polycrystal; Interference; Modeling; X-ray; Diffraction

Domaines: Acoustique [physics.class-ph]; Acoustique [physics.class-ph]

B. Ghammraoui, J. Tabary, S. Pouget, C. Paulus, V. Moulin, et al.. New software to model energy dispersive X-ray diffraction in polycrystalline materials. Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, 2012, 664 (1), pp.324-331. ⟨10.1016/j.nima.2011.10.045⟩. ⟨hal-00776326⟩