Quantitative powder diffraction using a (2 + 3) surface diffractometer and an area detector

Area of Science:

• Materials Science
• Crystallography
• Analytical Chemistry

Background:

• Surface X-ray diffractometers are frequently used for powder, textured, and fiber-texture samples.
• Data acquisition involves measuring fractions of powder rings across a 2θ range using area detectors.
• Conventional laboratory diffractometers differ in scanning capabilities and data utilization.

Purpose of the Study:

• To present angle calculations and correction factors for meaningful intensity data from (2+3)-type diffractometers with area detectors.
• To address the challenges in converting and correcting diffraction data for powder analysis.
• To discuss limitations and potential information obtainable from such data.

Main Methods:

• Development of angle calculation procedures specific to (2+3)-type diffractometers.
• Identification and compilation of necessary correction factors for intensity data.
• Analysis of limitations including texture, refraction, and instrumental resolution.

Main Results:

• A comprehensive methodology for processing surface X-ray diffraction data for powder analysis.
• Calculated intensities suitable for profile/Rietveld refinement.
• Discussion on the impact of texture, refraction, and resolution on data quality.

Conclusions:

• The presented methods enable meaningful quantitative analysis of powder diffraction data using surface X-ray diffractometers.
• This work simplifies data processing and enhances the utility of existing instrumentation for materials characterization.
• Further research can explore advanced applications and refine correction strategies for complex samples.