Revealing inconsistencies in X-ray width methods for nanomaterials

Kunka, Cody; Boyce, Brad L.; Foiles, Stephen M.; Dingreville, Rémi

doi:10.1039/C9NR08268A

Revealing inconsistencies in X-ray width methods for nanomaterials

Journal Article · Wed Nov 13 23:00:00 EST 2019 · Nanoscale

DOI:https://doi.org/10.1039/C9NR08268A· OSTI ID:1574484

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Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

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.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC04-94AL85000; NA0003525

OSTI ID:: 1574484

Alternate ID(s):: OSTI ID: 1765521
OSTI ID: 1576028

Report Number(s):: SAND--2019-13701J; 681299

Journal Information:: Nanoscale, Journal Name: Nanoscale Journal Issue: 46 Vol. 11; ISSN NANOHL; ISSN 2040-3364

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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