Journal of Applied Crystallography
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<i>Mercury</i>: visualization and analysis of crystal structures Since its original release, the popular crystal structure visualization programMercury has undergone continuous further development. Comparisons between crystal structures are facilitated by the ability to display multiple structures simultaneously and to overlay them. Improvements have been made to many aspects of the visual display, including the addition of depth cueing, and highly customizable lighting and background effects. Textual and numeric data associated with structures can be shown in tables or spreadsheets, the latter opening up new ways of interacting with the visual display. Atomic displacement ellipsoids, calculated powder diffraction patterns and predicted morphologies can now be shown. Some limited molecular-editing capabilities have been added. The object-oriented nature of the C++ libraries underlyingMercury makes it easy to re-use the code in other applications, and this has facilitated three-dimensional visualization in several other programs produced by the Cambridge Crystallographic Data Centre.
Journal of Applied Crystallography - Tập 39 Số 3 - Trang 453-457 - 2006
Mathematical methods in small-angle scattering data analysis
Journal of Applied Crystallography - Tập 24 Số 5 - Trang 485-492 - 1991
Scherrer grain-size analysis adapted to grazing-incidence scattering with area detectors Ever since its formulation, the Scherrer formula has been the workhorse for quantifying finite size effects in X-ray scattering. Various aspects of Scherrer-type grain-size analysis are discussed with regard to the characterization of thin films with grazing-incidence scattering methods utilizing area detectors. After a brief review of the basic features of Scherrer analysis, a description of resolution-limiting factors in grazing-incidence scattering geometry is provided. As an application, the CHESS D1 beamline is characterized for typical scattering modes covering length scales from the molecular scale to the nanoscale.
Journal of Applied Crystallography - Tập 42 Số 6 - Trang 1030-1034 - 2009
Time-resolved phenomena in cements, clays and porous rocks
Journal of Applied Crystallography - Tập 24 Số 5 - Trang 624-634 - 1991
A simplified criterion for the reliability of a powder pattern indexing
Journal of Applied Crystallography - Tập 1 Số 2 - Trang 108-113 - 1968
<i>EXPGUI</i>, a graphical user interface for<i>GSAS</i> A description and justification of theEXPGUI program is presented. This program implements a graphical user interface and shell for theGSAS single-crystal and Rietveld package. Use of the Tcl/Tk scripting language allowsEXPGUI to be platform independent. Also included is a synopsis of how the program is implemented.
Journal of Applied Crystallography - Tập 34 Số 2 - Trang 210-213 - 2001
On the method of obtaining the residual stress, stacking fault probability and other parameters from an analysis of peak shifts of several Bragg peaks
Journal of Applied Crystallography - Tập 8 Số 4 - Trang 430-435 - 1975
Optimization of the experimental resolution for small-angle scattering
Journal of Applied Crystallography - Tập 17 Số 4 - Trang 249-256 - 1984
<i>Irena</i>: tool suite for modeling and analysis of small-angle scattering Irena , a tool suite for analysis of both X-ray and neutron small-angle scattering (SAS) data within the commercialIgor Pro application, brings together a comprehensive suite of tools useful for investigations in materials science, physics, chemistry, polymer science and other fields. In addition to Guinier and Porod fits, the suite combines a variety of advanced SAS data evaluation tools for the modeling of size distribution in the dilute limit using maximum entropy and other methods, dilute limit small-angle scattering from multiple non-interacting populations of scatterers, the pair-distance distribution function, a unified fit, the Debye–Bueche model, the reflectivity (X-ray and neutron) using Parratt's formalism, and small-angle diffraction. There are also a number of support tools, such as a data import/export tool supporting a broad sampling of common data formats, a data modification tool, a presentation-quality graphics tool optimized for small-angle scattering data, and a neutron and X-ray scattering contrast calculator. These tools are brought together into one suite with consistent interfaces and functionality. The suite allows robust automated note recording and saving of parameters during export.
Journal of Applied Crystallography - Tập 42 Số 2 - Trang 347-353 - 2009
<i>PRIMUS</i>: a Windows PC-based system for small-angle scattering data analysis A program suite for one-dimensional small-angle scattering data processing running on IBM-compatible PCs under Windows 9x /NT/2000/XP is presented. The main program,PRIMUS , has a menu-driven graphical user interface calling computational modules to perform data manipulation and analysis. Experimental data in binary OTOKO format can be reduced by calling the programSAPOKO , which includes statistical analysis of time frames, averaging and scaling. Tools to generate the angular axis and detector response files from diffraction patterns of calibration samples, as well as binary to ASCII transformation programs, are available. Several types of ASCII files can be directly imported intoPRIMUS , in particular, sasCIF or ILL-type files are read without modification.PRIMUS provides basic data manipulation functions (averaging, background subtraction, merging of data measured in different angular ranges, extrapolation to zero sample concentration,etc. ) and computes invariants from Guinier and Porod plots. Several external modules coupled withPRIMUS via pop-up menus enable the user to evaluate the characteristic functions by indirect Fourier transformation, to perform peak analysis for partially ordered systems and to find shape approximations in terms of three-parametric geometrical bodies. For the analysis of mixtures,PRIMUS enables model-independent singular value decomposition or linear fitting if the scattering from the components is known. An interface is also provided to the general non-linear fitting programMIXTURE , which is designed for quantitative analysis of multicomponent systems represented by simple geometrical bodies, taking shape and size polydispersity as well as interparticle interference effects into account.
Journal of Applied Crystallography - Tập 36 Số 5 - Trang 1277-1282 - 2003
Tổng số: 58
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