The computation of radial distribution functions for glassy materials

Abstract

A procedure is described for optimizing the extraction of information from the diffraction data of a glass. A least-squares technique that minimizes the spurious detail in the radial distribution function (RDF) at small and large interatomic distances is employed both to isolate that portion of the total intensity function which contains the interatomic distance information and to remove from this function contributions from the shortest distances, thus eliminating the major source of termination errors. X-ray diffraction data for silica glass is utilized to illustrate the procedure. It is apparent that the procedure would be also applicable to the liquid state.