Journal ArticleDOI
GSAS-II: the genesis of a modern open-source all purpose crystallography software package
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TLDR
The newly developed GSAS-II software is a general purpose package for data reduction, structure solution and structure refinement that can be used with both single-crystal and powder diffraction data from both neutron and X-ray sources, including laboratory and synchrotron sources, collected on both two- and one-dimensional detectors.Abstract:
The newly developed GSAS-II software is a general purpose package for data reduction, structure solution and structure refinement that can be used with both single-crystal and powder diffraction data from both neutron and X-ray sources, including laboratory and synchrotron sources, collected on both two- and one-dimensional detectors. It is intended that GSAS-II will eventually replace both the GSAS and the EXPGUI packages, as well as many other utilities. GSAS-II is open source and is written largely in object-oriented Python but offers speeds comparable to compiled code because of its reliance on the Python NumPy and SciPy packages for computation. It runs on all common computer platforms and offers highly integrated graphics, both for a user interface and for interpretation of parameters. The package can be applied to all stages of crystallographic analysis for constant-wavelength X-ray and neutron data. Plans for considerable additional development are discussed.read more
Citations
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Covalent surface modifications and superconductivity of two-dimensional metal carbide MXenes
Vladislav Kamysbayev,Alexander S. Filatov,Huicheng Hu,Xue Rui,Francisco Lagunas,Di Wang,Robert F. Klie,Dmitri V. Talapin,Dmitri V. Talapin +8 more
TL;DR: Successful synthesis of MXenes with oxygen, imido, sulfur, chlorine, selenium, bromine, and tellurium surface terminations, as well as bare MXenes (no surface termination), was demonstrated.
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Influence of Lattice Polarizability on the Ionic Conductivity in the Lithium Superionic Argyrodites Li6PS5X (X = Cl, Br, I)
Marvin A. Kraft,Sean P. Culver,M. Calderon,Felix Böcher,Thorben Krauskopf,Anatoliy Senyshyn,Christian Dietrich,Alexandra Zevalkink,Jürgen Janek,Wolfgang G. Zeier +9 more
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Ultra-selective high-flux membranes from directly synthesized zeolite nanosheets
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TL;DR: A nanocrystal-seeded growth method triggered by a single rotational intergrowth is used to synthesize high-aspect-ratio MFI nanosheets with a thickness of 5 nanometres (2.5 unit cells), which allow the fabrication of thin and defect-free coatings that effectively cover porous substrates.
References
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Journal ArticleDOI
Recent advances in magnetic structure determination by neutron powder diffraction
TL;DR: In this article, the main formulas governing the analysis of the Bragg magnetic scattering are summarized and shortly discussed and the method of profile fitting without a structural model to get precise integrated intensities and refine the propagation vector(s) of the magnetic structure is discussed.
Journal ArticleDOI
EXPGUI, a graphical user interface for GSAS
TL;DR: A description and justification of the EXPGUI program, which implements a graphical user interface and shell for the GSAS single-crystal and Rietveld package using the Tcl/Tk scripting language, is presented.
Journal ArticleDOI
Rietveld refinement of Debye–Scherrer synchrotron X‐ray data from Al2O3
TL;DR: In this paper, the application of the Rietveld refinement technique to synchrotron X-ray data collected from a capillary sample of Al2O3 in Debye-Scherrer geometry is described.
Journal ArticleDOI
Unit-cell refinement from powder diffraction scans
TL;DR: In this paper, a procedure for the refinement of the crystal unit cell from a powder diffraction scan is presented, and at the end of the refinement a list of indexed intensities is produced.
Journal ArticleDOI
A correction for powder diffraction peak asymmetry due to axial divergence
TL;DR: In this paper, the authors describe the implementation of powder diffraction peak profile formulations devised by van Laar and Yelon, which describe the asymmetry due to axial divergence in terms of finite sample and detector sizes.
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