The diffraction power of crystals with unknown atomic structures: calculation and application in quantitative phase analysis

TL;DR

This paper presents a method to calculate the diffraction power of crystals with unknown atomic structures using only their chemical contents, enabling more accurate quantitative phase analysis in X-ray diffraction.

Contribution

A novel approach to estimate diffraction power from chemical content alone, facilitating quantitative analysis without known atomic structures.

Findings

Method successfully estimates diffraction power from chemical data.

Enables quantitative phase analysis of unknown-structure crystalline mixtures.

Improves accuracy of X-ray diffraction analysis in complex samples.

Abstract

Quantitative phase analysis is one of the major applications of X-ray powder diffraction. The essential principle of quantitative phase analysis is that the diffraction intensity of a component phase in a mixture is proportional to its content. Nevertheless, the diffraction intensity of the component phases cannot be compared with each other directly since each phase has its specific diffraction power. The diffraction power of the unit cell of a crystal is well represented by the sum of the squared structure factors, which cannot be calculated directly when the structure data is unavailable. Here a method was demonstrated to calculate the diffraction power using only the chemical contents in the unit cell of a crystal, which enables quantitative phase analysis on a mixture sample consisting of crystalline phases with unknown atomic structures.