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Theoretical consideration of experimental methods for X-ray phase determination using multiple diffraction

Theoretical consideration of experimental methods for X-ray phase determination using multiple... Previously reported experimental methods for X-ray phase determination are analyzed using the plane-wave dynamical theory of X-ray diffraction. The relation between the dispersion surface and the phases are considered as well as the influence of the crystal rotation relative to the Ewald sphere on the diffraction line profile. It is shown that the phase information obtained from the intensity of three-beam Borrmann diffraction may get lost due to crystal thickness effects. Three-beam Bragg reflections, either Umweg or Aufhellung, give optimal conditions to reveal the phases, provided that the relative rotation of the additional reciprocal-lattice point entering or leaving the Ewald sphere is known. With the exception of special situations, N-beam cases with N > 3 are found not to be suitable for phase determination, since they involve high-order phase products and thus complicate the experimental determination of the phases. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Acta Crystallographica Section A: Crystal Physics, Diffraction, Theoretical and General Crystallography International Union of Crystallography

Theoretical consideration of experimental methods for X-ray phase determination using multiple diffraction

Theoretical consideration of experimental methods for X-ray phase determination using multiple diffraction


Abstract

Previously reported experimental methods for X-ray phase determination are analyzed using the plane-wave dynamical theory of X-ray diffraction. The relation between the dispersion surface and the phases are considered as well as the influence of the crystal rotation relative to the Ewald sphere on the diffraction line profile. It is shown that the phase information obtained from the intensity of three-beam Borrmann diffraction may get lost due to crystal thickness effects. Three-beam Bragg reflections, either Umweg or Aufhellung, give optimal conditions to reveal the phases, provided that the relative rotation of the additional reciprocal-lattice point entering or leaving the Ewald sphere is known. With the exception of special situations, N-beam cases with N > 3 are found not to be suitable for phase determination, since they involve high-order phase products and thus complicate the experimental determination of the phases.

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Publisher
International Union of Crystallography
Copyright
Copyright (c) 1982 International Union of Crystallography
ISSN
0567-7394
DOI
10.1107/S0567739482001107
Publisher site
See Article on Publisher Site

Abstract

Previously reported experimental methods for X-ray phase determination are analyzed using the plane-wave dynamical theory of X-ray diffraction. The relation between the dispersion surface and the phases are considered as well as the influence of the crystal rotation relative to the Ewald sphere on the diffraction line profile. It is shown that the phase information obtained from the intensity of three-beam Borrmann diffraction may get lost due to crystal thickness effects. Three-beam Bragg reflections, either Umweg or Aufhellung, give optimal conditions to reveal the phases, provided that the relative rotation of the additional reciprocal-lattice point entering or leaving the Ewald sphere is known. With the exception of special situations, N-beam cases with N > 3 are found not to be suitable for phase determination, since they involve high-order phase products and thus complicate the experimental determination of the phases.

Journal

Acta Crystallographica Section A: Crystal Physics, Diffraction, Theoretical and General CrystallographyInternational Union of Crystallography

Published: Jul 1, 1982

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