The effect of data quality and model parameters on the quantitative phase analysis of X-ray diffraction data by the Rietveld method

TL;DR

This study investigates how data quality and model parameters influence the accuracy of quantitative phase analysis in X-ray diffraction using the Rietveld method, providing guidelines for best practices.

Contribution

It offers new insights into the impact of data quality and model parameters on Rietveld analysis and proposes minimum standards for data collection and analysis.

Findings

Data quality significantly affects QPA accuracy.

Optimal model parameters improve analysis reliability.

Recommendations for minimum data standards are provided.

Abstract

The quality of X-ray powder diffraction data and the number and type of refinable parameters have been examined with respect to their effect on quantitative phase analysis (QPA) by the Rietveld method using data collected from two samples from the QPA round robin [Madsen et al. J. Appl. Cryst. (2001), 34, 409-26]. From these analyses of these best-case-scenario specimens, a series of recommendations for minimum standards of data collection and analysis are proposed. It is hoped that these will aid new QPA-by-Rietveld users in their analyses.