Diffraction calculator of hexagonal unit cells

Enter the number of shells in the 2D-hexagonal unit cell, the hexagonal lattice spacing d, their radius r, ther electron density c and their shape (circular or hexagonal). Radii should be increasing from 1 to 10 and overlapping of hexagons and circles should be avoided. The first 15 diffraction peaks of the hexagonal lattice will be calculated. The values are listed hk^2, q(hk), F(hk) and I(hk) - where the intensities I(hk) are the amplitudes squared F^2 divided by the multiplicity and by hk^2 - in arbitrary units 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 calculated from the first 10 amptitude values and plotted for Nr points from the center of the unitcell up to rmax (for one unitcell rmax = d/2). F(0) will be also calculated, but not used in the electron density calculations.

Calculation Input hk^2, q, F(q), I(q) Plot Input
shells d
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)


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