Application of Patterson-function direct methods to materials characterization

Abstract

The aim of this article is a general description of the so-called Patterson-function direct methods (PFDM), from their origin to their present state. It covers a 20-year period of methodological contributions to crystal structure solution, most of them published in Acta Crystallographica Section A. The common feature of these variants of direct methods is the introduction of the experimental intensities in the form of the Fourier coefficients of origin-free Patterson-type functions, which allows the active use of both strong and weak reflections. The different optimization algorithms are discussed and their performances compared. This review focuses not only on those PFDM applications related to powder diffraction data but also on some recent results obtained with electron diffraction tomography data.

Keywords

• direct methods
• PFDM
• δ recycling
• S-FFT
• S-TF
• cluster-based DM
• powder diffraction
• ab initio structure solution
• precession electron diffraction
• electron diffraction tomography