Journal ArticleDOI
Improved measures of quality for the atomic pair distribution function
TLDR
Quality criteria that help produce automated direct Fourier transformed PDFs of quality similar to hand-processed data are presented, and optimization methods are compared.Abstract:
The introduction of neutron spallation-source instruments, such as the General Materials Diffractometer (GEM) at ISIS, allows measurement of pair distribution function (PDF) data at significantly higher rates than previously possible. As a result of the increased rate, a single experiment can produce over a hundred individual runs. Manual processing of all these data using traditional methods becomes inconvenient and inefficient. This article presents quality criteria that help produce automated direct Fourier transformed PDFs of quality similar to hand-processed data, and compares optimization methods.read more
Citations
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Journal ArticleDOI
X-Ray Diffraction
TL;DR: Lipson and Steeple as mentioned in this paper interpreted X-ray powder diffraction patterns and found that powder-diffraction patterns can be represented by a set of 3-dimensional planes.
Journal ArticleDOI
PDFgetX3: a rapid and highly automatable program for processing powder diffraction data into total scattering pair distribution functions
TL;DR: PDFgetX3 as discussed by the authors is a new software application for converting X-ray powder diffraction data to an atomic pair distribution function (PDF), which is designed for ease of use, speed and automated operation.
Journal ArticleDOI
PDFgetX3: A rapid and highly automatable program for processing powder diffraction data into total scattering pair distribution functions
TL;DR: The output from PDFgetX3 has been verified by processing experimental PDFs from inorganic, organic and nanosized samples and comparing them with their counterparts from a previous established software, which yielded highly similar results when used in structure refinement.
Journal ArticleDOI
Benchmark oxygen-oxygen pair-distribution function of ambient water from x-ray diffraction measurements with a wide Q-range
Lawrie Skinner,Congcong Huang,Daniel Schlesinger,Lars G. M. Pettersson,Anders Nilsson,Chris J. Benmore +5 more
TL;DR: Four recent x-ray diffraction measurements of ambient liquid water are reviewed here and the extended Q-range and low statistical noise of these measurements has significantly reduced truncation effects and related errors in the g(OO)(r) functions obtained.
References
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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
X-Ray Diffraction
TL;DR: Lipson and Steeple as mentioned in this paper interpreted X-ray powder diffraction patterns and found that powder-diffraction patterns can be represented by a set of 3-dimensional planes.
Journal ArticleDOI
A theory of the electrical properties of liquid metals
T. E. Faber,John Ziman +1 more
TL;DR: In this article, the simple theory of resistivity originally applied to pure liquid metals was formally extended to liquid alloys, where the size difference between solute and solvent ions can be allowed for, approximately, by a modification of the pseudo-potential of the solute, in a manner reminiscent of the modification of solute valency suggested by Harrison and Blatt (1957) in dealing with the resistance of solid alloys.