Dynamic inversion by the method of generalized projections

Abstract

A new approach to the inversion problem of dynamical transmission electron diffraction is described, based on the method of generalized projections in set theory. An algorithm is described that projects between two sets of constrained scattering matrices. This iterative process can be shown to converge, giving the required structure factors (for some choice of origin) if the sets are convex. For the dynamical inversion problem, the set topology is that of an N 2 torus, the sets are not convex, and traps are therefore sometimes encountered. These can be distinguished from solutions, allowing the algorithm to be restarted until a solution is found. Examples of successful inversion from simulated multiple-scattering data are given, which therefore solve the phase problem of electron diffraction for centrosymmetric or noncentrosymmetric crystal structures. The method may also be useful for the three-beam X-ray diffraction problem.