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Accuracy limits of pair distribution function analysis in structural characterization of nanocrystalline powders by X-ray diffraction

Title	Accuracy limits of pair distribution function analysis in structural characterization of nanocrystalline powders by X-ray diffraction
Author	Baloochiyan, Abolfazl, Batyrow, Merdan, Öztürk, Hande
Publication Date:	2022
Publication Place	- Turkish Chemical Society
Subject	Debye scattering equation, Nanocrystalline powders, Pair distribution function analysis, Powder diffraction, X-rays
Type	Periodical
Language	Spanish
Digital	Yes
Manuscript	No
Library:	Özyeğin University
Library Asset ID	2149-0120
Record ID	0dc6b3dc-7ef1-4965-9391-2d40d2d4d5bd
Library Location	Mechanical Engineering
Date	2022
Notes	TÜBİTAK
Sample Text	We report the minimum errors of structural parameters, namely lattice parameter, crystallite size, and atomic displacement parameters, expected from Pair Distribution Function (PDF) analysis of nanocrystalline gold powders for the first time by a self-consistent computational methodology. Although PDF analysis has been increasingly used to characterize nanocrystalline powders by X-rays, the current literature includes no established error bounds to be expected from the resulting structural parameters. For accurate interpretation of X-ray diffraction data, these error bounds must be determined, and the obtained structural parameters must be cleared from them. Our novel methodology includes: 1) simulation of ideal powder diffraction experiments with the use of the Debye scattering equation, 2) pair distribution function analysis of the diffraction data with the Diffpy-CMI analysis software, and 3) determination of the errors from PDF analysis of the simulated diffraction data by comparing them with real-space analysis of spherical gold nanocrystals that are 30 nm size and smaller. Our results show that except for the lattice parameters and even with an ideal crystalline powder sample and ideal diffraction data, the extracted structural parameters from PDF analysis diverge from their true values for the studied nanopowder. These deviations are dependent on the average size of the nanocrystals and the energy of the X-rays selected for the diffraction experiments, where lower X-ray energies and small-sized nanocrystalline powders lead to greater errors.
DOI	10.18596/jotcsa.1008896
Cilt	9

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Accuracy limits of pair distribution function analysis in structural characterization of nanocrystalline powders by X-ray diffraction

Author Baloochiyan, Abolfazl, Batyrow, Merdan, Öztürk, Hande

Publication Date 2022

Publication Place - Turkish Chemical Society

Subject Debye scattering equation, Nanocrystalline powders, Pair distribution function analysis, Powder diffraction, X-rays

Type Periodical

Language Spanish

Digital Yes

Manuscript No

Library Özyeğin University

Library Asset ID 2149-0120

Record ID 0dc6b3dc-7ef1-4965-9391-2d40d2d4d5bd

Library Location Mechanical Engineering

Date 2022

Notes TÜBİTAK

Sample Text We report the minimum errors of structural parameters, namely lattice parameter, crystallite size, and atomic displacement parameters, expected from Pair Distribution Function (PDF) analysis of nanocrystalline gold powders for the first time by a self-consistent computational methodology. Although PDF analysis has been increasingly used to characterize nanocrystalline powders by X-rays, the current literature includes no established error bounds to be expected from the resulting structural parameters. For accurate interpretation of X-ray diffraction data, these error bounds must be determined, and the obtained structural parameters must be cleared from them. Our novel methodology includes: 1) simulation of ideal powder diffraction experiments with the use of the Debye scattering equation, 2) pair distribution function analysis of the diffraction data with the Diffpy-CMI analysis software, and 3) determination of the errors from PDF analysis of the simulated diffraction data by comparing them with real-space analysis of spherical gold nanocrystals that are 30 nm size and smaller. Our results show that except for the lattice parameters and even with an ideal crystalline powder sample and ideal diffraction data, the extracted structural parameters from PDF analysis diverge from their true values for the studied nanopowder. These deviations are dependent on the average size of the nanocrystals and the energy of the X-rays selected for the diffraction experiments, where lower X-ray energies and small-sized nanocrystalline powders lead to greater errors.

DOI 10.18596/jotcsa.1008896

Cilt 9