The algebraic approach to the phase problem

• Published in: Acta crystallographica. Section A, Foundations of crystallography Foundations of crystallography, 2005-09, Vol.61 (5), p.494-500
• Main Authors: Cervellino, A., Ciccariello, S.
• Format: Article
• Language: English
• Subjects: Algebra; Algorithms; Chemical compounds; Condensed matter: structure, mechanical and thermal properties; Crystal structure; Crystalline state (including molecular motions in solids); Crystallization; crystallographic phase problem; Crystallography; Exact sciences and technology; Models, Theoretical; Neutron Diffraction; Neutron diffraction and scattering; Neutron scattering techniques (including small-angle scattering); pattern reconstruction; Physics; Scattering; Scattering, Radiation; Structure of solids and liquids; crystallography; Theory of crystal structure, crystal symmetry; calculations and modeling; X-Ray Diffraction; X-rays
• ISSN: 0108-7673; 1600-5724; 2053-2733
• DOI: 10.1107/S0108767305019860

A rather detailed report is presented on the present status of the algebraic approach to the phase problem in the case of an ideal crystal in order to make clear that some points must still be proven for it to apply to neutron scattering. To make this extension, the most important results that were previously obtained in the case of X‐ray scattering are derived again by a different procedure. By so doing, the three‐dimensional case is treated explicitly, the polynomial equations in a single variable whose roots determine the positions of the scattering centres are explicitly reported and the procedure is shown to generalize to neutron scattering, overcoming the difficulty related to the non‐positivity of the scattering density. In this way, it is fully proven that the atomicity assumption removes the phase ambiguity in the sense that the full diffraction pattern of an ideal crystal can uniquely be reconstructed from a suitable finite portion of it in both X‐ray and neutron scattering. The procedures able to isolate these portions that contain the pattern's full information are also given.