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Method of calculating the coherent scattering power of crystals with unknown atomic arrangements and its application in the quantitative phase analysis

Published online by Cambridge University Press:  04 January 2022

Hui Li ,
Meng He Open the ORCID record for Meng He [Opens in a new window]  and
Ze Zhang
Hui Li*
Affiliation:
Institute of Microstructure and Properties of Advanced Materials, Beijing University of Technology, 100 Ping Le Yuan, Chaoyang District, Beijing 100124, People's Republic of China
Meng He*
Affiliation:
CAS Key Laboratory of Nanosystem and Hierarchical Fabrication, CAS Center for Excellence in Nanoscience, National Center for Nanoscience and Technology, Beijing 100190, People's Republic of China School of Physical Sciences, University of Chinese Academy of Sciences, Beijing 100049, People's Republic of China Tianmu Lake Institute of Advanced Energy Storage Technologies, Liyang, Jiangsu Province 213300, People's Republic of China
Ze Zhang
Affiliation:
Zhejiang University, Hangzhou, Zhejiang Province 310014, People's Republic of China
*
a)Authors to whom correspondence should be addressed. Electronic mail: huilicn@yahoo.com (H. L.); mhe@nanoctr.cn (M. H.)
a)Authors to whom correspondence should be addressed. Electronic mail: huilicn@yahoo.com (H. L.); mhe@nanoctr.cn (M. H.)
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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 abundance. Nevertheless, the diffraction intensities of the component phases cannot be compared with each other directly since the coherent scattering power per unit cell (or chemical formula) of each component phase is usually different. The coherent scattering power per unit cell of a crystal is well represented by the sum of the squared structure factors, which cannot be calculated directly when the crystal structure data is unavailable. Presented here is a way to approximate the coherent scattering power per unit cell based solely on the unit cell parameters and the chemical contents. This approximation is useful when the atomic coordinates for one or more of the phases in a sample are unavailable. An assessment of the accuracy of the approximation is presented. This assessment indicates that the approximation will likely be within 10% when X-ray powder diffraction data is collected over a sufficient portion of the measurable pattern.

Keywords

X-ray powder diffractionquantitative phase analysiscoherent scattering powerParseval theorem
Type
Technical Article
Information
Powder Diffraction , Volume 37 , Issue 1 , March 2022 , pp. 34 - 39
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Copyright
Copyright © The Author(s), 2022. Published by Cambridge University Press on behalf of International Centre for Diffraction Data

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