Interactive software for calculating and displaying X-ray or neutron powder diffractometer patterns of crystalline materials

Abstract

Two computer programs, XPOW and XPOWPLOT, that generate and graph X-ray or neutron powder diffractometer patterns of crystalline materials are described. The input for XPOW requires only the radiation wavelength, cell dimensions, space group, and positional parameters for the atoms in the asymmetric unit. The output includes a listing of the d values, 2θ values, and the relative intensities for the non equivalent Bragg reflections within a given 2θ interval. Using the XPOW output, the XPOWPLOT program creates menu-aided interactive color displays of up to five powder diffractometer patterns simultaneously on the PC monitor