An efficient ab initio calculation of powder diffraction intensity using Debye's equation.
The Debye equation gives the spherically averaged diffracted intensity from a group of atoms and is exact under the first Born, or kinematic, approximation. Algebraic simplifications are developed for calculating multiplicities in the double summation and are used in a new algorithm for implementing this equation. The results for cubic, body-centred cubic and face-centred cubic systems agree exactly with previous methods while achieving substantial computational advantage.
Grover
R F
RF
Department of Applied Physics, School of Physics A28, The University of Sydney, Sydney, NSW 2006, Australia.
McKenzie
D R
DR