Abstract
The synchrotron radiation technique of nuclear resonant inelastic X-ray scattering (NRIXS), also known as nuclear resonance vibrational spectroscopy or nuclear inelastic scattering, provides a wealth of information on the vibrational properties of solids. It has found applications in studies of lattice dynamics and elasticity, superconductivity, heme biochemistry, seismology, isotope geochemistry and many other fields. It involves probing the vibrational modes of solids by using the nuclear resonance of Mössbauer isotopes such as 57Fe, 83Kr, 119Sn, 151Eu and 161Dy. After data reduction, it provides the partial phonon density of states of the Mössbauer isotope that is investigated, as well as many other derived quantities such as the mean force constant of the chemical bonds and the Debye velocity. The data reduction is, however, not straightforward and involves removal of the elastic peak, normalization and Fourier-Log transformation. Furthermore, some of the quantities derived are highly sensitive to details in the baseline correction. A software package and several novel procedures to streamline and hopefully improve the reduction of the NRIXS data generated at sector 3ID of the Advanced Photon Source have been developed. The graphical user interface software is named SciPhon and runs as a Mathematica package. It is easily portable to other platforms and can be easily adapted for reducing data generated at other beamlines. Several tests and comparisons are presented that demonstrate the usefulness of this software, whose results have already been used in several publications. Here, the SciPhon software is used to reduce Kr, Sn, Eu and Dy NRIXS data, and potential implications for interpreting natural isotopic variations in those systems are discussed.
Highlights
The method of nuclear resonant inelastic X-ray scattering [NRIXS; known as nuclear resonance vibrational spectroscopy (NRVS) or nuclear inelastic scattering (NIS)] is a synchrotron radiation technique that allows one to probe the vibrational properties of a solid (Singwi & Sjolander, 1960; Visscher, 1960; Sturhahn et al, 1995; Alp et al, 2002; Sturhahn, 2004; Chumakov & Sturhahn, 1999; Kohn et al, 1998)
To streamline data reduction (Blanchard et al, 2015; Dauphas et al, 2014), we have developed a new software for NRIXS analysis to meet the following requirements: (i) It has a graphical user interface (GUI), which facilitates learning of the program and speeds up data processing for the most repetitive tasks
All the parameters derived from the data agree well with the mean goethite values published by Blanchard et al (2015), which correspond to average values from three independent measurements performed in different sessions over several years. The conclusion of this test is that user choices do not dramatically influence the parameters calculated from NRIXS data and that the user-to-user dispersion is within the quoted errors for most parameters, even for data sets for which data reduction is not straightforward, such as the goethite data used as a test case
Summary
The method of nuclear resonant inelastic X-ray scattering [NRIXS; known as nuclear resonance vibrational spectroscopy (NRVS) or nuclear inelastic scattering (NIS)] is a synchrotron radiation technique that allows one to probe the vibrational properties of a solid (Singwi & Sjolander, 1960; Visscher, 1960; Sturhahn et al, 1995; Alp et al, 2002; Sturhahn, 2004; Chumakov & Sturhahn, 1999; Kohn et al, 1998). Developing refined and rapid data reduction tools is critical to make the most efficient use of this technique and the limited beam time available for NRIXS measurements at synchrotrons. To make most efficient use of precious synchrotron beam time, it is important to develop data processing software such as PHOENIX (Sturhahn, 2000) or DOS (Kohn & Chumakov, 2000) that allow beamline users to analyze the results concurrently with data acquisition so that they can assess if sufficient counts have been acquired or if the measurements suffer from biases that can be rapidly addressed. The software is available from the corresponding author upon request, from scientists at sector 3ID of the APS, and from the website http:// originslab.uchicago.edu/Software-and-Facilities
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