xrdfit: A Python package for fitting synchrotron X-ray diffraction spectra

Crowther, Peter; Daniel, Christopher S.

doi:10.21105/joss.02381

Cited by 6 publications

(3 citation statements)

References 14 publications

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“…An in-house python-based routine was used to fit the diffraction peaks. The python routine used a Python package named xrdfit [34], which implemented a Pseudo-Voigt profile function to fit peaks and extract the analyzed data in this study, i.e., the peak position, full width half maximum, and area under the fitted peaks. This information was then used to quantify the current phases at any given point during the heat treatments, following Escobar et al [35] methodology.…”

Section: In-situ Synchrotron X-ray Diffraction During Heat Treatmentsmentioning

confidence: 99%

Effect of heat treatments on 316 stainless steel parts fabricated by wire and arc additive manufacturing : Microstructure and synchrotron X-ray diffraction analysis

Rodrigues

Escobar

Shen

et al. 2021

Additive Manufacturing

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Section: In-situ Synchrotron X-ray Diffraction During Heat Treatmentsmentioning

confidence: 99%

Effect of heat treatments on 316 stainless steel parts fabricated by wire and arc additive manufacturing : Microstructure and synchrotron X-ray diffraction analysis

Rodrigues

Escobar

Shen

et al. 2021

Additive Manufacturing

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“…θ-2θ peak areas were calculated using the integration feature of Origin Peak Analyzer. The average full-width at half-maximum (FWHM) and intensity of the reflection were calculated by fitting a Pseudo-Voight profile inside XRDfit (Python based opensource tool for XRD peak fitting 15 ). The surface microstructure of the specimens and chemical composition analysis (Sc content) by energy dispersive X-ray spectroscopy (EDS) were performed on Zeiss Gemini ultra55 Plus Field Emission Scanning Electron Microscope (FE-SEM) equipped with an SSD-EDS detector (Oxford Instruments).…”

mentioning

confidence: 99%

On the exceptional temperature stability of ferroelectric Al1-xScxN thin films

Islam

Wolff

Yassine

et al. 2021

Applied Physics Letters

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Through its dependence on low symmetry crystal phases, ferroelectricity is inherently a property tied to the lower temperature ranges of the phase diagram for a given material. This paper presents conclusive evidence that in the case of ferroelectric Al1−xScxN, low temperature has to be seen as a purely relative term, since its ferroelectric-to-paraelectric transition temperature is confirmed to surpass 1100 °C and thus the transition temperature of virtually any other thin film ferroelectric. We arrived at this conclusion through investigating the structural stability of 0.4–2 μm thick Al0.73Sc0.27N films grown on Mo bottom electrodes via in situ high-temperature x-ray diffraction and permittivity measurements. Our studies reveal that the wurtzite-type structure of Al0.73Sc0.27N is conserved during the entire 1100 °C annealing cycle, apparent through a constant c/a lattice parameter ratio. In situ permittivity measurements performed up to 1000 °C strongly support this conclusion and include what could be the onset of a diverging permittivity only at the very upper end of the measurement interval. Our in situ measurements are well-supported by ex situ (scanning) transmission electron microscopy and polarization and capacity hysteresis measurements. These results confirm the structural stability on the sub-μm scale next to the stability of the inscribed polarization during the complete 1100 °C annealing treatment. Thus, Al1−xScxN, there is the first readily available thin film ferroelectric with a temperature stability that surpasses virtually all thermal budgets occurring in microtechnology, be it during fabrication or the lifetime of a device—even in harshest environments.

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“… ( a )

-2

scans of 1

m AlN and AlScN grown directly on SiO 2 , Si and poly-Si substrates without a seed layer; ( b ) Results of rocking curve measurements of AlN and AlScN 0002 reflections. The FWHM is determined by fitting a pseudo-Voight profile using the XRD fit module (Python based open source tool for XRD peak fitting [ 42 ]). …”

Section: Resultsmentioning

confidence: 99%

Growth of Highly c-Axis Oriented AlScN Films on Commercial Substrates

Fichtner

Ghori

et al. 2022

Micromachines

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In this work, we present a method for growing highly c-axis oriented aluminum scandium nitride (AlScN) thin films on (100) silicon (Si), silicon dioxide (SiO2) and epitaxial polysilicon (poly-Si) substrates using a substrate independent approach. The presented method offers great advantages in applications such as piezoelectric thin-film-based surface acoustic wave devices where a metallic seed layer cannot be used. The approach relies on a thin AlN layer to establish a wurtzite nucleation layer for the growth of w-AlScN films. Both AlScN thin film and seed layer AlN are prepared by DC reactive magnetron sputtering process where a Sc concentration of 27% is used throughout this study. The crystal quality of (0002) orientation of Al0.73Sc0.27N films on all three substrates is significantly improved by introducing a 20 nm AlN seed layer. Although AlN has a smaller capacitance than AlScN, limiting the charge stored on the electrode plates, the combined piezoelectric coefficient d33,f with 500 nm AlScN is only slightly reduced by about 4.5% in the presence of the seed layer.

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xrdfit: A Python package for fitting synchrotron X-ray diffraction spectra

Abstract: The evolution of peak profiles in synchrotron X-ray diffraction (SXRD) data can tell us how the internal crystallographic structures of metals change during applied heating, high temperature straining and cooling cycles (Canelo-Yubero et al.

Cited by 6 publications

References 14 publications

Effect of heat treatments on 316 stainless steel parts fabricated by wire and arc additive manufacturing : Microstructure and synchrotron X-ray diffraction analysis

Effect of heat treatments on 316 stainless steel parts fabricated by wire and arc additive manufacturing : Microstructure and synchrotron X-ray diffraction analysis

On the exceptional temperature stability of ferroelectric Al1-xScxN thin films

Growth of Highly c-Axis Oriented AlScN Films on Commercial Substrates

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