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. 2022;7(31):10.1557/s43580-022-00300-8.
doi: 10.1557/s43580-022-00300-8.

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

Dale E Newbury  1 , Nicholas W M Ritchie  1
Affiliations

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

Dale E Newbury et al. MRS Adv. 2022.

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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Conflict of interest statement

Conflict of interest The authors certify that they have no conflicts of interest based on any aspect of this work.

Figures

Fig. 1
Fig. 1
(Upper plot) Simulated as-emitted spectrum (red trace) of SrTiO3 at E0 = 20 keV and simulated as-detected spectrum (blue trace); note peak broadening as a result of energy-to-charge conversion. (Lower plot) Overlay of simulated (blue) and measured (red) EDS spectra of SrTiO3 at E0 = 20 keV with selected numerical comparison of characteristic X-ray peaks and continuum energy bands
Fig. 2
Fig. 2
(Upper plot)) Comparison of the simulated and measured EDS spectra of SRM 482: 40Au-60Cu alloy at E0 = 20 keV with the intensity ratio Monte Carlo/Experimental (“MC/EXP”) shown for the principal characteristic X-ray peaks; (Lower plot) expanded intensity scale showing comparison MC/EXP of the bremsstrahlung X-ray intensity in selected energy regions
Fig. 3
Fig. 3
(Upper plot) Simulated spectra at E0 = 20 keV and at a dose that produces 13.8 million counts integrated from 0.1 to 20 keV for SrTiO3 with trace Ca: 0.001 mass concentration (0.1 wt%) (red trace) and 0.0002 mass concentration (0.02 wt%) (blue trace); (lower plot) simulated spectra for SrTiO3 with 0.001 Ca at two different doses that produce 1.38 million counts (red) and 138 million counts (blue) integrated from 0.1 to 20 keV
See this image and copyright information in PMC

References

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    1. Ritchie NW, DTSA-II open access software for quantitative electron excited X-ray microanalysis with energy dispersive spectrometry; available for free, including tutorials, at the NIST website: https://www.nist.gov/services-resources/software/nist-dtsa-ii (2021).
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    1. Newbury DE, Ritchie NWM, Quantitative electron-excited X-ray microanalysis of borides, carbides, nitrides, oxides, and fluorides with scanning electron microscopy/silicon drift detector energy-dispersive spectrometry (SEM/SDD-EDS) and DTSA-II. Microsc. Microanal. 21, 1327–1340 (2015) - PubMed

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