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Title: Revealing inconsistencies in X-ray width methods for nanomaterials

Abstract

Since the landmark development of the Scherrer method a century ago, multiple generations of width methods for X-ray diffraction originated to non-invasively and rapidly characterize the property-controlling sizes of nanoparticles, nanowires, and nanocrystalline materials. Yet, the predictive power of this approach suffers from inconsistencies among numerous methods and from misinterpretations of the findings. Thus, we systematically evaluated twenty-two width methods on a representative nanomaterial subjected to thermal and mechanical loads. To bypass experimental complications and enable a 1:1 comparison between ground truths and the results of width methods, we produced virtual X-ray diffractograms from atomistic simulations. These simulations realistically captured the trends that we observed in experimental synchrotron diffraction. To comprehensively survey the width methods and to guide future investigations, we introduced a consistent, descriptive nomenclature. Surprisingly, our results demonstrated that popular width methods, especially the Williamson–Hall methods, can produce dramatically incorrect trends. We also showed that the simple Scherrer methods and the rare Energy methods can well characterize unloaded and loaded states, respectively. Overall, this work improved the utility of X-ray diffraction in experimentally evaluating a variety of nanomaterials by guiding the selection and interpretation of width methods.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]
  1. Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1574484
Alternate Identifier(s):
OSTI ID: 1576028
Report Number(s):
SAND-2019-13701J
Journal ID: ISSN 2040-3364; NANOHL; 681299
Grant/Contract Number:  
AC04-94AL85000; NA0003525
Resource Type:
Accepted Manuscript
Journal Name:
Nanoscale
Additional Journal Information:
Journal Name: Nanoscale; Journal ID: ISSN 2040-3364
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English

Citation Formats

Kunka, Cody, Boyce, Brad L., Foiles, Stephen M., and Dingreville, Rémi. Revealing inconsistencies in X-ray width methods for nanomaterials. United States: N. p., 2019. Web. doi:10.1039/C9NR08268A.
Kunka, Cody, Boyce, Brad L., Foiles, Stephen M., & Dingreville, Rémi. Revealing inconsistencies in X-ray width methods for nanomaterials. United States. doi:10.1039/C9NR08268A.
Kunka, Cody, Boyce, Brad L., Foiles, Stephen M., and Dingreville, Rémi. Thu . "Revealing inconsistencies in X-ray width methods for nanomaterials". United States. doi:10.1039/C9NR08268A.
@article{osti_1574484,
title = {Revealing inconsistencies in X-ray width methods for nanomaterials},
author = {Kunka, Cody and Boyce, Brad L. and Foiles, Stephen M. and Dingreville, Rémi},
abstractNote = {Since the landmark development of the Scherrer method a century ago, multiple generations of width methods for X-ray diffraction originated to non-invasively and rapidly characterize the property-controlling sizes of nanoparticles, nanowires, and nanocrystalline materials. Yet, the predictive power of this approach suffers from inconsistencies among numerous methods and from misinterpretations of the findings. Thus, we systematically evaluated twenty-two width methods on a representative nanomaterial subjected to thermal and mechanical loads. To bypass experimental complications and enable a 1:1 comparison between ground truths and the results of width methods, we produced virtual X-ray diffractograms from atomistic simulations. These simulations realistically captured the trends that we observed in experimental synchrotron diffraction. To comprehensively survey the width methods and to guide future investigations, we introduced a consistent, descriptive nomenclature. Surprisingly, our results demonstrated that popular width methods, especially the Williamson–Hall methods, can produce dramatically incorrect trends. We also showed that the simple Scherrer methods and the rare Energy methods can well characterize unloaded and loaded states, respectively. Overall, this work improved the utility of X-ray diffraction in experimentally evaluating a variety of nanomaterials by guiding the selection and interpretation of width methods.},
doi = {10.1039/C9NR08268A},
journal = {Nanoscale},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {11}
}

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