Diffraction calculator of hexagonal unit cells.

Enter the number of shells in the 2D-hexagonal unit cell, the hexagonal lattice spacing d, their radii r, their electron densities c and their shapes (circular or hexagonal). The radius r in case of a hexagon is the radius of the inscribed circle. The radii should be increasing from 1 to 10 and overlapping of hexagons and circles should be avoided. The first n (n < 21) diffraction peaks of the hexagonal lattice will be calculated (note: the 20th peak is shared by two reflections: 5/3 and 7/0). The values are listed h^2+k^2+hk, q(hk), and y-data. These y-data 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 hk^2 (Lorentzfactor, /x**2). These data are also listed and plotted in I(q) vs q. Units are arbitrary (A or nm) and the listed data can be copied and pasted from the window into any text-file for further processing and graphical displaying.

Calculation Input h*h+k*k+hk, q, y-data(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)

Nr (points)
Nr (peaks)

Author: M.Kriechbaum, TU-Graz (2022), e-mail: manfred.kriechbaum@tugraz.at