Diffraction calculator of 3D-cubic lattices.

Enter the number of shells in the 3D-square unit cell, the shape of the shells (spherical or cubical), their radii r and their electron densities c, the type (P/F/I) and lattice spacing d of the cubic space group (P221/F225/I229). The radius r in case of a cube is the radius of the inscribed sphere. The radii should be increasing from 1 to 10 and intersecting of cubes and spheres should be avoided. The first up to 12 diffraction peaks of the cubic lattice will be calculated. The values are listed h^2+k^2+l^2, q(hkl), and y-data. These (y) can be either the amplitudes F(q) or the intensities I(q). Optionally the intensities I(q) can be multiplied by the multiplicities of the respective peaks (*M) and further also be divided by hkl^2 (Lorentzfactor, /x**2). Units are arbitrary (A or nm) and can be copied and pasted from the window into any text-file for further processing and graphical displaying. The electron density will then be recalculated from the selected number of diffraction peaks (Nr peaks, max. 10) and plotted for Nr points (2D) from the center of the symmetric unit cell up to rmax (for one unit cell rmax = d/2) at the lattice plane rz (0 < rz < d). F(0) will also be calculated and used in the electron density calculations (for proper scaling and offset of the electron density).

Input h*h+k*k+l*l, q, y-data(q) Plot Input
 shells 10 9 8 7 6 5 4 3 2 1 shape: sphere cube P/F/I: 221(P) 225(F) 229(I) a=b=c: r(1) c(1) r(2) c(2) r(3) c(3) r(4) c(4) r(5) c(5) r(6) c(6) r(7) c(7) r(8) c(8) r(9) c(9) r(10) c(10) rz F(0):

 Nr (points, 2D): units n x n: colorscale: Jet Hot Rainbow Earth Electric Viridis Cividis Portland Blackbody Picnic RdBu YlGnBu YlOrRd Bluered Greys Blues Reds Greens colorscale/background: normal/white reverse/white normal/black reverse/black 2D-plot: heatmap heatmap-smooth contour contour+heatmap contourlines 3D-plot: surface surface+contour 3D-zmin: 3D-zmax: Nr (peaks) Nr (points, 1D) FWHM y-data: F(q) / LC+MC I(q) / LC+MC I(q) / LC I(q) / none f offset 1D-plot: overlay no overlay

Author: M.Kriechbaum, TU-Graz (2018), e-mail: manfred.kriechbaum@tugraz.at