Diffraction calculator of 3D-cubic lattices.
Enter the number of shells in the 3D-square unit cell, the shape of the shells (sherical or cubical), their radii r and their electron densities c and the 3D lattice spacing d. 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 10 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
rho (rx, ry) at rz
shells
10
9
8
7
6
5
4
3
2
1
a=b=c:
Nr:
units n x n:
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
peaks
F(0):
shape:
circle
square
space group:
221
225
229
data / correction:
I(q) / none
I(q) / LC
I(q) / LC+MC
F(q) / LC+MC
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
zmin:
zmax:
Author:
M.Kriechbaum
, TU-Graz (2018), e-mail:
manfred.kriechbaum@tugraz.at