By Reinhard B. Neder, Thomas Proffen
Lately, it has develop into obvious that figuring out the common atomic constitution of fabrics is inadequate to appreciate their houses. Diffuse scattering as well as the Bragg scattering holds the main to studying approximately defects in fabrics, the subject of many contemporary books. What has been lacking is a close step by step advisor on easy methods to simulate disordered fabrics. The DISCUS prepare dinner publication fills this want protecting easy subject matters corresponding to development a working laptop or computer crystal to advanced issues similar to area constructions, stacking faults or utilizing complicated refinement suggestions to regulate parameters on a disordered version. The publication encompasses a CD-ROM with all documents had to recreate each instance given utilizing this system DISCUS. The reader is unfastened to persist with the rules at the back of simulating disordered fabrics or to get down into the main points and run or alter the given examples.
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Extra info for Diffuse Scattering and Defect Structure Simulations: A Cook Book Using the Program DISCUS (International Union of Crystallography Monographs on Crystallography)
The Fig. 12 Pseudo 3D-plot of the perovskite structure. The central large atom represents the strontium atom, the small atoms at the corners of the octahedron represent the oxygen atom. Titanium is at the center of the octahedron. 5 Structural parameters of perovskite. 6 List of atoms within each unit cell. 0 # symm uvw 0,0,1 type proper angl 10 trans 0,0,0 origin 0,0,0 power 1. mac 1 2 3 4 5 6 7 8 9 10 do i=-4,4,2 do i=-4,4,2 ... enddo enddo do i=-5,3,2 do i=-5,3,2 ... mac 1 2 3 4 5 6 do i=-4,4 do i=-4,4,2 i=i-mod(abs(i),2) ...
Deﬁnes internal symmetry operations. Deﬁnes the end of a molecule atom list. 2 molecule end tice centering, will form a new molecule of the same type. The generators of the molecule symmetry should be the generators that create the site symmetry. As in the previous section, symmetry operations will only act on the original atoms of the molecule whereas generators will operate on previously generated copies of atoms as well. The following example is the structure ﬁle used earlier. It contains a water (H2 O) molecule in a structure with the space group Cmm2.
Within each xyplane you can run two loops as shown here. Variables i and i give the x and y coordinates of the unit cell corner, respectively. Alternatively the two loops could be combined and the macro changes to the one shown next. The loop over x (variable i) runs with increment 1, while the y-loop retains the increment 2. The y-coordinate is shifted by −1 for odd x values. At each unit cell we ﬁnd the environment of oxygen atoms and apply the rotation yielding the structure displayed on the bottom right in Fig.
Diffuse Scattering and Defect Structure Simulations: A Cook Book Using the Program DISCUS (International Union of Crystallography Monographs on Crystallography) by Reinhard B. Neder, Thomas Proffen