Diffraction Calculator of a 1-D (liquid-) crystalline lattice
This Javascript calculates the scattering intensities or amplitudes (I(q) or F(q), respectively) of a 1-dimensional crystalline lattice. Enter the number of layers of the symmetric 1D unit cell (starting from the middle) with different electron density regions and also their respective thickness (from the center, R(i) < R(i+1)!) and their electron densities c(i). The value 'd' is the 1D repeat distance spacing and should not be smaller than twice the maximum radius of outer layer (2*R(max) <= d). For n peaks the diffraction pattern (intensities or amplitudes) will be calculated and plotted with a chosen FWHM value for the peaks. The intensities can also be divided by the Lorentz factor. From these n diffraction peaks the 1D electron density rho(r) within the unit-cell will be calculated. The values are listed/plotted in I(q) or F(q) vs q and rho(r) vs r in arbitrary units and can be copied and pasted from the text-window into any text-file for further processing and graphical displaying. The plot itself can be saved as a png-image file (see options by placing cursor on plot).
Data Input
Results
Plot Parameters
layers
10
9
8
7
6
5
4
3
2
1
peaks
10
9
8
7
6
5
4
3
2
1
d
f
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)
overlay F(q)/I(q)
no overlay F(q)/I(q)
FWHM (F/I)
Nr. points (F/I)
offset (F/I)
overlay rho(r)
no overlay rho(r)
rmax (rho)
Nr. points (rho)
offset (rho)
F(q) correction: LC
I(q) correction: LC
I(q) correction: none
Author:
M.Kriechbaum
, TU-Graz (2022), e-mail:
manfred.kriechbaum@tugraz.at