Multigrain crystallography and three-dimensional grain mapping

Henning Friis Poulsen, G. B. M. Vaughan

Research output: Chapter in Book/Report/Conference proceedingBook chapterResearchpeer-review

Abstract

Conventionally, crystallography is based on two extreme sample morphologies: perfect single crystals and homogeneous powders. In the last decade, however, methods have been developed to treat polycrystalline specimens as an ensemble of individual crystals, creating the possibility to rigorously characterize such samples in terms of not just average properties, but of the distributions of those properties. In this way, crystallographic techniques developed for analysis of single-crystal data have been generalized to simultaneously characterize each of the crystals in the polycrystalline sample. Examples of application areas are structure solution and refinement, reciprocal-space mapping, and characterization of sizes and strains. Furthermore, now-established methods such as three-dimensional X-ray diffraction (3DXRD) microscopy and diffraction-contrast tomography enable 3D mapping of the morphology of the individual embedded grains, as well as 3D mapping of local crystallographic properties such as phase, crystallographic orientation and strain. Samples with up to 20 000 crystals have been characterized in this way and, as these methods are non-destructive, experiments can be carried out under in situ conditions and 3D movies of structural evolution can be acquired. In this chapter methods for multigrain crystallography and grain mapping are presented. A detailed treatment of the underlying mathematical formalism is given and a comprehensive survey of ways to represent orientation space – a topic central to the performance of algorithms – is included.
Original languageEnglish
Title of host publicationInternational Tables for Crystallography : Powder Diffraction
EditorsC. J. Gilmore , J. A. Kaduk , H. Schenk
Number of pages19
VolumeH
Publication date2019
Pages601-616
Chapter5.5
ISBN (Electronic)978-1-118-41628-0
DOIs
Publication statusPublished - 2019

Cite this

Poulsen, H. F., & Vaughan, G. B. M. (2019). Multigrain crystallography and three-dimensional grain mapping. In C. J. G., J. A. K., & H. S. (Eds.), International Tables for Crystallography: Powder Diffraction (Vol. H, pp. 601-616) https://doi.org/10.1107/97809553602060000970
Poulsen, Henning Friis ; Vaughan, G. B. M. / Multigrain crystallography and three-dimensional grain mapping. International Tables for Crystallography: Powder Diffraction. editor / C. J. Gilmore ; J. A. Kaduk ; H. Schenk. Vol. H 2019. pp. 601-616
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Poulsen, HF & Vaughan, GBM 2019, Multigrain crystallography and three-dimensional grain mapping. in CJG, JAK & HS (eds), International Tables for Crystallography: Powder Diffraction. vol. H, pp. 601-616. https://doi.org/10.1107/97809553602060000970

Multigrain crystallography and three-dimensional grain mapping. / Poulsen, Henning Friis; Vaughan, G. B. M.

International Tables for Crystallography: Powder Diffraction. ed. / C. J. Gilmore; J. A. Kaduk; H. Schenk. Vol. H 2019. p. 601-616.

Research output: Chapter in Book/Report/Conference proceedingBook chapterResearchpeer-review

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AB - Conventionally, crystallography is based on two extreme sample morphologies: perfect single crystals and homogeneous powders. In the last decade, however, methods have been developed to treat polycrystalline specimens as an ensemble of individual crystals, creating the possibility to rigorously characterize such samples in terms of not just average properties, but of the distributions of those properties. In this way, crystallographic techniques developed for analysis of single-crystal data have been generalized to simultaneously characterize each of the crystals in the polycrystalline sample. Examples of application areas are structure solution and refinement, reciprocal-space mapping, and characterization of sizes and strains. Furthermore, now-established methods such as three-dimensional X-ray diffraction (3DXRD) microscopy and diffraction-contrast tomography enable 3D mapping of the morphology of the individual embedded grains, as well as 3D mapping of local crystallographic properties such as phase, crystallographic orientation and strain. Samples with up to 20 000 crystals have been characterized in this way and, as these methods are non-destructive, experiments can be carried out under in situ conditions and 3D movies of structural evolution can be acquired. In this chapter methods for multigrain crystallography and grain mapping are presented. A detailed treatment of the underlying mathematical formalism is given and a comprehensive survey of ways to represent orientation space – a topic central to the performance of algorithms – is included.

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Poulsen HF, Vaughan GBM. Multigrain crystallography and three-dimensional grain mapping. In CJG, JAK, HS, editors, International Tables for Crystallography: Powder Diffraction. Vol. H. 2019. p. 601-616 https://doi.org/10.1107/97809553602060000970