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Bimodal microstructural characterization of Si powder using X-ray diffraction: the role of peak shape

Published online by Cambridge University Press:  04 June 2024

Ashok Bhakar Open the ORCID record for Ashok Bhakar [Opens in a new window] ,
Himanshu Srivastava ,
Pragya Tiwari  and
S. K. Rai
Ashok Bhakar*
Affiliation:
Accelerator Physics and Synchrotrons Utilization Division, Raja Ramanna Centre for Advanced Technology, Indore 452013, India Homi Bhabha National Institute, Training School Complex, Anushakti Nagar, Mumbai 400094, India
Himanshu Srivastava
Affiliation:
Accelerator Physics and Synchrotrons Utilization Division, Raja Ramanna Centre for Advanced Technology, Indore 452013, India
Pragya Tiwari
Affiliation:
Accelerator Physics and Synchrotrons Utilization Division, Raja Ramanna Centre for Advanced Technology, Indore 452013, India
S. K. Rai
Affiliation:
Accelerator Physics and Synchrotrons Utilization Division, Raja Ramanna Centre for Advanced Technology, Indore 452013, India Homi Bhabha National Institute, Training School Complex, Anushakti Nagar, Mumbai 400094, India
*
a)Author to whom correspondence should be addressed. Electronic mail: kashok@rrcat.gov.in
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Abstract

X-ray diffraction (XRD) characterization of Si powder was carried out using synchrotron and laboratory sources. Microstructural (size-strain) analyses of XRD patterns were carried out using the Rietveld refinement method. Experimentally observed super-Lorentzian shapes of the XRD peaks of Si powder were examined using multimodal profile fitting and bimodal model was found to be adequate. The two components obtained using a bimodal approach are referred as narrow and broad profiles based on their estimated relative peak widths. Peak shapes of crystallite size-dependent parts of narrow and broad profiles were found to be almost Gaussian and Lorentzian in nature, respectively. The simultaneous presence of such peak shapes corresponding to a bimodal microstructure is uncommon in literature. Therefore, in order to explore the role of different natures of XRD peak shapes (size dependent) of the bimodal profiles of Si, detailed microstructural analysis was carried out using the complementary method of whole powder pattern modeling (WPPM) and found to be related to the variance of crystallites' size distribution. Additionally, the effect of instrument resolution (laboratory and synchrotron sources) on the microstructural parameters was also studied. Scanning and transmission electron microscopy were used to characterize the morphology of Si powder and correlate with the microstructural findings of XRD methods.

Keywords

microstructural characterizationdiffraction peak shapeRietveld methodwhole powder pattern modelingcrystallite size distributionpowder diffraction
Type
Technical Article
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Powder Diffraction , First View , pp. 1 - 13
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Copyright © The Author(s), 2024. Published by Cambridge University Press on behalf of International Centre for Diffraction Data

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