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Simulating electron-excited energy dispersive X-ray spectra with the NIST DTSA-II open-source software platform

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Abstract

NIST DTSA-II is a free, open access, and fully-documented comprehensive software platform for electron-excited X-ray microanalysis with energy dispersive spectrometry (EDS), including tools for quantification, measurement optimization, and spectrum simulation. EDS simulation utilizes a Monte Carlo electron trajectory simulation that includes characteristic and continuum X-ray generation, self-absorption, EDS window absorption, and energy-to-charge conversion leading to peak broadening. Spectra are simulated on an absolute basis considering electron dose and spectrometer parameters. Simulated and measured spectra agree within ± 25% relative for K-shell and L-shell characteristic X-ray peaks from 1 to 11 keV, while the predicted M-shell intensity was found to exceed the measured value by a factor of 1.4–2.2 from 1 to 3 keV. The X-ray continuum (bremsstrahlung) intensity agreed within ± 10% over the photon energy range from 1 to 10 keV for elements from boron to bismuth. Simulated spectra can be used to develop analytical strategy, such as assessing detection of trace constituents.

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Data availability

Data available at: https://datapub.nist.gov/od/id/mds2-2608.

Code availability

NIST DTSA-II software available at: https://www.nist.gov/services-resources/software/nist-dtsa-ii.

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Acknowledgements

This work was conducted by the authors as part of their official duties as employees of the National Institute of Standards and Technology of the US. Department of Commerce. Certain commercial equipment, instruments, or materials are identified in this paper to foster understanding. Such identification does not imply recommendation or endorsement by the National Institute of Standards and Technology, nor does it imply that the materials or equipment identified are necessarily the best available for the purpose.

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Authors and Affiliations

  1. National Institute of Standards and Technology, Gaithersburg, MD, 20899, USA

    Dale E. Newbury & Nicholas W. M. Ritchie

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  1. Dale E. Newbury
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  2. Nicholas W. M. Ritchie
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Correspondence to Dale E. Newbury.

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Newbury, D.E., Ritchie, N.W.M. Simulating electron-excited energy dispersive X-ray spectra with the NIST DTSA-II open-source software platform. MRS Advances 7, 892–898 (2022). https://doi.org/10.1557/s43580-022-00300-8

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