EwaldSphere: an interactive approach to teaching the Ewald sphere construction

Abstract

EwaldSphere is a Microsoft Windows computer program that superimposes the Ewald sphere construction onto a small-molecule single-crystal X-ray diffractometer. The main objective of the software is to facilitate teaching of the Ewald sphere construction by depicting our classical description of the X-ray diffraction process as a three-dimensional model that can be explored interactively. Several features of the program are also useful for introducing students to the operation of a diffractometer. EwaldSphere creates a virtual reciprocal lattice based on user-defined unit-cell parameters. The Ewald sphere construction is then rendered visible, and the user can explore the effects of changing various diffractometer parameters (e.g. X-ray wavelength and intensity, goniometer angles, and detector distance) on the resulting diffraction pattern as captured by a virtual area detector. Additional digital resources are provided, including a simple but comprehensive program manual, a PowerPoint presentation that introduces the essential concepts, and an Excel file to facilitate calculation of lattice dhk spacings (required for the presentation). The program and accompanying resources are provided free of charge, and there are no restrictions on their use.