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. 12 for F-225 and I-229, max. 24 for P-221) 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)
Output/Plot
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):
phi:
theta:
Nr (points, 2D):
unit cells (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
colorscale-zmin:
colorscale-zmax:
Nr (peaks, 1D)
Nr (points, 1D)
FWHM
y-data-correction
F(q) / LC+MC
I(q) / LC+MC
I(q) / LC
I(q) / none
scaling factor
offset
overlay (1D)
no overlay
Author:
M.Kriechbaum
, TU-Graz (2018), e-mail:
manfred.kriechbaum@tugraz.at