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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...

$X-ray Diffraction of Biological Samples$ 01:10

X-ray Diffraction of Biological Samples

X-ray diffraction or XRD is an analytical tool that utilizes X-rays to study ordered structures such as crystalline organic and inorganic samples, polycrystalline materials, proteins, carbohydrates, and drugs.
According to Bragg's law, when X-rays strike the sample positioned on a stage, the rays are scattered by the electron clouds around the sample atoms. The X-ray diffraction or scattering is caused by constructive interference of the X-ray waves that reflect off the internal...

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Related Experiment Video

Updated: May 13, 2025

$Synchrotron X-ray Microdiffraction and Fluorescence Imaging of Mineral and Rock Samples$

Synchrotron X-ray Microdiffraction and Fluorescence Imaging of Mineral and Rock Samples

Published on: June 19, 2018

Genetic algorithm-based geometry calibration for dynamic compression x-ray diffraction experiments.

Nathan P Brown¹, Tommy Ao¹, Marcus D Knudson¹

¹Sandia National Laboratories, P.O. Box 5800, Albuquerque, New Mexico 87185, USA.

The Review of Scientific Instruments

|May 12, 2025

Summary

This summary is machine-generated.

A new genetic algorithm method simplifies geometry calibration for dynamic compression X-ray diffraction (XRD) experiments. This approach accurately determines detector and crystal orientation in complex 3D setups without prior constraints.

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Area of Science:

Materials Science
Crystallography
High-Pressure Physics

Background:

Accurate analysis of dynamic compression X-ray diffraction (XRD) data requires precise geometry calibration.
Determining detector position, orientation, and crystal lattice orientation in 3D geometries is challenging due to complex optimization problems.

Purpose of the Study:

To develop and present a robust genetic algorithm-based approach for dynamic compression XRD geometry calibration.
To overcome the nonlinear, nonsmooth, and discontinuous nature of traditional calibration optimization problems.

Main Methods:

Implementation of a genetic algorithm for solving the geometry calibration problem.
Detailed image processing and algorithm implementation strategies.
Development and deployment of open-source software for calibration.

Main Results:

Demonstrated capability to calibrate detector and crystal parameters in arbitrary 3D scattering geometries.
Successfully determined crystal orientation without requiring a priori rotation constraints.
Validated the genetic algorithm's effectiveness in handling complex XRD calibration scenarios.

Conclusions:

The genetic algorithm approach provides an effective solution for challenging dynamic compression XRD geometry calibrations.
The developed open-source software facilitates accurate data interpretation in high-pressure materials science.
This method enhances the reliability of structural analysis in dynamic compression experiments.