Three-beam X-ray rocking curves calculated from computer-simulated pinhole topographs

Area of Science:

• Solid-state physics
• Crystallography
• Materials science

Background:

• X-ray diffraction is a fundamental technique for analyzing crystal structures.
• Calculating X-ray rocking curves, particularly in multi-beam conditions, is crucial for precise structural determination.
• Existing methods, like the Ewald-Laue dynamical theory, can be computationally intensive for complex scenarios.

Purpose of the Study:

• To introduce a new computational strategy for deriving three-beam X-ray rocking curves.
• To demonstrate the application of fast-Fourier-transforming X-ray amplitudes for this purpose.
• To provide an alternative to conventional dynamical theory calculations.

Main Methods:

• Acquisition of X-ray amplitudes from three-beam pinhole topographs.
• Application of the fast-Fourier-transform (FFT) method to the obtained X-ray amplitudes.
• Computer simulation of topographs using the Takagi-Taupin equation under spherical-wave X-ray incidence.

Main Results:

• Successfully obtained X-ray rocking curves using the FFT method on three-beam topograph data.
• Demonstrated the feasibility of simulating these topographs with the Takagi-Taupin equation.
• Validated the FFT approach as a viable alternative for calculating three-beam rocking curves.

Conclusions:

• The fast-Fourier-transform method provides an effective strategy for calculating three-beam X-ray rocking curves.
• This approach complements existing dynamical theory methods, potentially offering computational advantages.
• The study advances X-ray diffraction analysis techniques for crystalline materials.