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MM XRD: Free open-source: Java 3D applet or standalone program: Ovito: MM XRD EM MD: Free open-source: Python [13] [14] PyMOL: MM XRD SMI EM: Open-source [15] Python [16] [self-published source?] According to the author, almost 1/4 of all published images of 3D protein structures in the scientific literature were made via PyMOL. [citation ...
3DXRD measurements are performed using various experimental geometries. The classical 3DXRD setup is similar to the conventional tomography setting used at synchrotrons: [6] the sample, mounted on a rotation stage, is illuminated using quasi-parallel monochromatic X-ray beam.
These and other imperfections may also result in peak shift, peak asymmetry, anisotropic peak broadening, or other peak shape effects. [ 3 ] If all of these other contributions to the peak width, including instrumental broadening, were zero, then the peak width would be determined solely by the crystallite size and the Scherrer equation would ...
A powder X-ray diffractometer in motion. X-ray crystallography is the experimental science of determining the atomic and molecular structure of a crystal, in which the crystalline structure causes a beam of incident X-rays to diffract in specific directions.
The incoming beam (coming from upper left) causes each scatterer to re-radiate a small portion of its intensity as a spherical wave. If scatterers are arranged symmetrically with a separation d, these spherical waves will be in sync (add constructively) only in directions where their path-length difference 2d sin θ equals an integer multiple of the wavelength λ.
In X-ray crystallography, wide-angle X-ray scattering (WAXS) or wide-angle X-ray diffraction (WAXD) is the analysis of Bragg peaks scattered to wide angles, which (by Bragg's law) are caused by sub-nanometer-sized structures. [1] It is an X-ray-diffraction [2] method and commonly used to determine a range of information about crystalline materials.
[1] [2] Surface X-ray diffraction (SXRD), which is similar to RHEED but uses X-rays, and is also used to interrogate surface structure. [3] X-ray standing waves, another X-ray variant where the intensity decay into a sample from diffraction is used to analyze chemistry. [4]
Presence of crystalline surfaces results in additional structure along so-called truncation rods (linear regions in momentum space normal to the surface). Crystal Truncation Rod (CTR) measurements allow detailed determination of atomic structure at the surface, especially useful in cases of oxidation , epitaxial growth, and adsorption studies ...