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Title: SciPhon: a data analysis software for nuclear resonant inelastic X-ray scattering with applications to Fe, Kr, Sn, Eu and Dy

Abstract

We present 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 portablemore » 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.« less

Authors:
 [1]; ORCiD logo [2];  [3];  [1]; ORCiD logo [1];  [2];  [4];  [2];  [2];  [5];  [6];  [1];  [1]
  1. The Univ. of Chicago, Chicago, IL (United States)
  2. Argonne National Lab. (ANL), Argonne, IL (United States)
  3. The Univ. of Chicago, Chicago, IL (United States); Northwestern Univ., Evanston, IL (United States)
  4. Sorbonne Univ., Paris (France)
  5. Stanford Univ., Stanford, CA (United States)
  6. Univ. of Texas at Austin, Austin, TX (United States)
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Science Foundation (NSF)
OSTI Identifier:
1481746
Grant/Contract Number:  
[AC02-06CH11357]
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Synchrotron Radiation (Online)
Additional Journal Information:
[Journal Name: Journal of Synchrotron Radiation (Online); Journal Volume: 25; Journal Issue: 5]; Journal ID: ISSN 1600-5775
Publisher:
International Union of Crystallography
Country of Publication:
United States
Language:
English
Subject:
73 NUCLEAR PHYSICS AND RADIATION PHYSICS; GUI software; Mossbauer; NRIXS; data reduction; lattice dynamics

Citation Formats

Dauphas, Nicolas, Hu, Michael Y., Baker, Erik M., Hu, Justin, Tissot, Francois L. H., Alp, E. Ercan, Roskosz, Mathieu, Zhao, Jiyong, Bi, Wenli, Liu, Jin, Lin, Jung -Fu, Nie, Nicole X., and Heard, Andrew. SciPhon: a data analysis software for nuclear resonant inelastic X-ray scattering with applications to Fe, Kr, Sn, Eu and Dy. United States: N. p., 2018. Web. doi:10.1107/S1600577518009487.
Dauphas, Nicolas, Hu, Michael Y., Baker, Erik M., Hu, Justin, Tissot, Francois L. H., Alp, E. Ercan, Roskosz, Mathieu, Zhao, Jiyong, Bi, Wenli, Liu, Jin, Lin, Jung -Fu, Nie, Nicole X., & Heard, Andrew. SciPhon: a data analysis software for nuclear resonant inelastic X-ray scattering with applications to Fe, Kr, Sn, Eu and Dy. United States. doi:10.1107/S1600577518009487.
Dauphas, Nicolas, Hu, Michael Y., Baker, Erik M., Hu, Justin, Tissot, Francois L. H., Alp, E. Ercan, Roskosz, Mathieu, Zhao, Jiyong, Bi, Wenli, Liu, Jin, Lin, Jung -Fu, Nie, Nicole X., and Heard, Andrew. Tue . "SciPhon: a data analysis software for nuclear resonant inelastic X-ray scattering with applications to Fe, Kr, Sn, Eu and Dy". United States. doi:10.1107/S1600577518009487. https://www.osti.gov/servlets/purl/1481746.
@article{osti_1481746,
title = {SciPhon: a data analysis software for nuclear resonant inelastic X-ray scattering with applications to Fe, Kr, Sn, Eu and Dy},
author = {Dauphas, Nicolas and Hu, Michael Y. and Baker, Erik M. and Hu, Justin and Tissot, Francois L. H. and Alp, E. Ercan and Roskosz, Mathieu and Zhao, Jiyong and Bi, Wenli and Liu, Jin and Lin, Jung -Fu and Nie, Nicole X. and Heard, Andrew},
abstractNote = {We present 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.},
doi = {10.1107/S1600577518009487},
journal = {Journal of Synchrotron Radiation (Online)},
number = [5],
volume = [25],
place = {United States},
year = {2018},
month = {8}
}

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