Both the Ni-Ni and Fe-Ni first-neighbor distances increase with Fe concentration. However, the Ni-Ni, first-neighbor distance follows the average lattice, and the Fe-Ni first-neighbor distances are smaller than average. of South Carolina, Columbia, SC (United States) Sponsoring Org.: USDOE Office of Science (SC), Basic Energy Sciences (BES) OSTI Identifier: 1778099 Grant/Contract Number: SC0016574 AC02-06CH11357 Resource Type: Journal Article: Accepted Manuscript Journal Name: Journal of Applied Crystallography (Online) Additional Journal Information: Journal Volume: 53 Journal Issue: 4 Related Information: Journal ID: ISSN 1600-5767 Publisher: International Union of Crystallography Country of Publication: United States Language: English Subject: 36 MATERIALS SCIENCE Core-shell nanoscale catalyst local structure intermetallic chemical short-range order differential evolution alloys pair distribution function PDF genetic algorithms high-resolution powder diffraction density functional = the average Fe-Fe first-neighbor distance of 2.564(5) A is much larger than the average derived from the lattice spacing for the alloys and is independent of concentration. equations nicely fit the kinetic curve, being the Fraser-Suzuki equation the. The XPS data were background corrected by the Shirley method and the peaks were fitted using Fityk software, with. Software Inc.) and Fityk (distributed under the terms of GNU General Public. Publication Date: Thu Jul 30 00:00: Research Org.: Univ. revealed from the further fitting of the Ni K-edge. of Florida, Gainesville, FL (United States) of South Carolina, Columbia, SC (United States) Alfred Univ., NY (United States) Brookhaven National Lab.This approach is generalizable and should be extensible to other disordered systems, allowing for quantification of localized structure deviations. The isotropic lattice strain is a result of atom-pair-dependent bond lengths, following the trend d Au-Au > d Au-Cu > d Cu-Cu, highlighted by density functional theory calculations. Locally, there is a 1.45 (8)% tetragonal distortion which on average results in a cubic atomic structure. Here, the large-box, 640 000-atom-ensemble optimization approach applied herein relies on differential evolution optimization and shows that the alloy has chemical short-range ordering, with correlation parameters of –0.26 (2) and 0.36 (8) in the first and second correlation shells, respectively. Both small- and large-box model optimizations were used to extract local and long-range information from the pair distribution function. High-resolution X-ray powder diffraction and whole pattern fitting show that the sample is phase pure, with isotropic lattice strain and a distribution of equiaxed crystallites of mean size 144 (11) nm, where each crystallite has on average four twin boundaries and an average of three deformation faults per four crystallites. More generic data analysis programs with spread-sheet capabilities include the proprietary Origin and its clones QtiPlot (paid, closed source) and SciDAVis (non-paid, open source).A new, computationally efficient, complex modeling approach is presented for the quantification of the local and average atomic structure, nanostructure and microstructure of an Au 0.25Cu 0.75 alloy. The programs LabPlot, MagicPlot and peak-o-mat have similar scope. This work is supported financially by the National Natural. automation of common tasks with scripts. Fityk is a program for the nonlinear fitting of analytical functions, which enables the extraction of the area of the peaks of interest. Peak deconvolution for XRD and Raman data was carried out with software Fityk 4.about 20 built-in functions and support for user-defined functions.It is written in C++, using wxWidgets, and providing bindings for Python and other scripting languages. It operates either as a command line program or with a graphical user interface. It runs on Linux, macOS, Microsoft Windows, FreeBSD and other platforms. įityk is free and open source, distributed under the terms of GNU General Public License, with binaries/installers available free of charge on the project's website. It is also used in other fields that require peak analysis and peak-fitting, like chromatography or various kinds of spectroscopy. Originally, Fityk was developed to analyse powder diffraction data. It is positioned to fill the gap between general plotting software and programs specific for one field, e.g. Fityk is curve fitting and data analysis application, predominantly used to fit analytical,īell-shaped functions to experimental data.
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