xrd_simulator: 3D X-ray diffraction simulation software supporting 3D polycrystalline microstructure morphology descriptions
(2023) In Journal of Applied Crystallography 56(1). p.282-292- Abstract
- An open source Python package named xrd_simulator, capable of simulating geometrical interactions between a monochromatic X-ray beam and a polycrystalline microstructure, is described and demonstrated. The software can simulate arbitrary intragranular lattice variations of single crystals embedded within a multiphase 3D aggregate by making use of a tetrahedral mesh representation where each element holds an independent lattice. By approximating the X-ray beam as an arbitrary convex polyhedral region in space and letting the sample be moved continuously through arbitrary rigid motions, data from standard and non-standard measurement sequences can be simulated. This implementation is made possible through analytical solutions to a modified,... (More)
- An open source Python package named xrd_simulator, capable of simulating geometrical interactions between a monochromatic X-ray beam and a polycrystalline microstructure, is described and demonstrated. The software can simulate arbitrary intragranular lattice variations of single crystals embedded within a multiphase 3D aggregate by making use of a tetrahedral mesh representation where each element holds an independent lattice. By approximating the X-ray beam as an arbitrary convex polyhedral region in space and letting the sample be moved continuously through arbitrary rigid motions, data from standard and non-standard measurement sequences can be simulated. This implementation is made possible through analytical solutions to a modified, time-dependent version of the Laue equations. The software, which primarily targets three-dimensional X-ray diffraction microscopy (high-energy X-ray diffraction microscopy) type experiments, enables the numerical exploration of which sample quantities can and cannot be reconstructed for a given acquisition scheme. Similarly, xrd_simulator targets investigations of different measurement sequences in relation to optimizing both experimental run times and sampling. (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/02e18313-3089-4d5d-aed2-2b4c35cd6064
- author
- Henningsson, Axel LU and Hall, Stephen A. LU
- organization
- publishing date
- 2023-02-01
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Journal of Applied Crystallography
- volume
- 56
- issue
- 1
- pages
- 282 - 292
- publisher
- International Union of Crystallography
- external identifiers
-
- pmid:36777138
- scopus:85149393494
- ISSN
- 1600-5767
- DOI
- 10.1107/S1600576722011001
- language
- English
- LU publication?
- yes
- id
- 02e18313-3089-4d5d-aed2-2b4c35cd6064
- date added to LUP
- 2023-09-13 14:17:22
- date last changed
- 2023-10-20 13:45:05
@article{02e18313-3089-4d5d-aed2-2b4c35cd6064,
abstract = {{An open source Python package named xrd_simulator, capable of simulating geometrical interactions between a monochromatic X-ray beam and a polycrystalline microstructure, is described and demonstrated. The software can simulate arbitrary intragranular lattice variations of single crystals embedded within a multiphase 3D aggregate by making use of a tetrahedral mesh representation where each element holds an independent lattice. By approximating the X-ray beam as an arbitrary convex polyhedral region in space and letting the sample be moved continuously through arbitrary rigid motions, data from standard and non-standard measurement sequences can be simulated. This implementation is made possible through analytical solutions to a modified, time-dependent version of the Laue equations. The software, which primarily targets three-dimensional X-ray diffraction microscopy (high-energy X-ray diffraction microscopy) type experiments, enables the numerical exploration of which sample quantities can and cannot be reconstructed for a given acquisition scheme. Similarly, xrd_simulator targets investigations of different measurement sequences in relation to optimizing both experimental run times and sampling.}},
author = {{Henningsson, Axel and Hall, Stephen A.}},
issn = {{1600-5767}},
language = {{eng}},
month = {{02}},
number = {{1}},
pages = {{282--292}},
publisher = {{International Union of Crystallography}},
series = {{Journal of Applied Crystallography}},
title = {{xrd_simulator: 3D X-ray diffraction simulation software supporting 3D polycrystalline microstructure morphology descriptions}},
url = {{http://dx.doi.org/10.1107/S1600576722011001}},
doi = {{10.1107/S1600576722011001}},
volume = {{56}},
year = {{2023}},
}