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