GIDInd: an automated indexing software for grazing-incidence X-ray diffraction data

Area of Science:

• Materials Science
• Crystallography
• Solid-State Physics

Background:

• Grazing-incidence X-ray diffraction (GIXD) is crucial for characterizing thin films.
• Indexing diffraction patterns is essential for phase identification and polymorph discovery.
• Existing methods for indexing GIXD patterns are limited.

Purpose of the Study:

• To introduce GIDInd, an automated software for indexing GIXD patterns.
• To implement an advanced mathematical framework for GIXD data analysis.
• To provide a user-friendly tool for crystallographic characterization of thin films.

Main Methods:

• Development of GIDInd software based on a triclinic unit cell assumption.
• Implementation of two indexing approaches: GIXD peaks only, and GIXD with specular diffraction peaks.
• Numerical optimization of unit-cell solutions and reduction to standard crystallographic conventions.

Main Results:

• Successful implementation of an automated indexing software (GIDInd).
• Demonstration of GIDInd's efficacy on two distinct thin organic film samples.
• Provision of a user-friendly graphical interface for the MATLAB executable.

Conclusions:

• GIDInd offers an efficient and automated solution for indexing GIXD patterns.
• The software facilitates the crystallographic characterization of thin films.
• GIDInd aids in the discovery of unknown polymorphs and identification of specific phases.