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X-ray Crystallography

X-ray Crystallography

The size of the unit cell and the arrangement of atoms in a crystal may be determined from measurements of the diffraction of X-rays by the crystal, termed X-ray crystallography.
Diffraction
Diffraction is the change in the direction of travel experienced by an electromagnetic wave when it encounters a physical barrier whose dimensions are comparable to those of the wavelength of the light. X-rays are electromagnetic radiation with wavelengths about as long as the distance between neighboring...

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Related Experiment Video

Updated: Aug 29, 2025

Sample Preparation and Transfer Protocol for In-Vacuum Long-Wavelength Crystallography on Beamline I23 at Diamond Light Source

Sample Preparation and Transfer Protocol for In-Vacuum Long-Wavelength Crystallography on Beamline I23 at Diamond Light Source

Published on: April 23, 2021

Beamline simulations using monochromators with high d-spacing crystals.

X J Yu¹, X Chi¹, T Smulders²

¹Singapore Synchrotron Light Source, National University of Singapore, 5 Research Link, Singapore 117603, Singapore.

Journal of Synchrotron Radiation

|September 8, 2022

Summary

This summary is machine-generated.

This study introduces upgraded ray-tracing software to simulate high d-spacing crystals for tender X-ray monochromators. The enhanced tools enable performance evaluation of novel crystals like YB66, crucial for advanced synchrotron beamlines.

Keywords:

OASYS SHADOW YB66 crystal monochromators high d-spacing crystal ray tracing

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Last Updated: Aug 29, 2025

Sample Preparation and Transfer Protocol for In-Vacuum Long-Wavelength Crystallography on Beamline I23 at Diamond Light Source

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Published on: April 23, 2021

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Published on: June 17, 2021

Measurement of X-ray Beam Coherence along Multiple Directions Using 2-D Checkerboard Phase Grating

Measurement of X-ray Beam Coherence along Multiple Directions Using 2-D Checkerboard Phase Grating

Published on: October 11, 2016

Area of Science:

X-ray optics and instrumentation
Materials science for synchrotron radiation
Computational physics and simulation

Background:

Synchrotron radiation beamlines require specialized monochromators for different X-ray energy ranges.
Perfect crystals and gratings are standard but have limitations in the tender X-ray (1-3 keV) range.
Existing ray-tracing simulations are limited to common crystals, hindering the evaluation of alternatives.

Purpose of the Study:

To upgrade the SHADOW ray-tracing code and OASYS suite for simulating complex, high d-spacing crystals.
To enable performance evaluation of novel monochromator crystals for tender X-rays.
To assess the suitability of crystals like YB66 for next-generation synchrotron beamlines.

Main Methods:

Development of new simulation capabilities within the SHADOW code and OASYS suite.
Inclusion of arbitrary crystal structures, including those with complex unit cells (e.g., YB66).
Consideration of isotropic and anisotropic temperature factors for crystal simulation.

Main Results:

Successful simulation of high d-spacing crystals with complex structures, such as YB66 (1936 atomic sites/unit cell).
Demonstration of the tool's capability to model diverse crystal properties, including temperature effects.
Validation of the enhanced code for evaluating crystal performance in monochromator designs.

Conclusions:

The upgraded SHADOW/OASYS tools effectively simulate complex high d-spacing crystals for tender X-ray monochromators.
YB66 and similar crystals show potential for use in tender X-ray beamlines, especially with new low-emittance storage rings.
These simulation advancements are vital for optimizing synchrotron beamline performance and exploring new crystal optics.