Tools for Electron Diffraction Pattern Simulation for the Powder Diffraction File

Abstract

Since the creation of the Joint Committee on Powder Diffraction Standards (JCPDS) over sixty years ago, the Powder Diffraction File (PDF) has been the key source of standard powder diffraction data for identification and analysis of materials of all types, from natural minerals and high-tech ceramics to metals and alloys and pharmaceuticals. Although this editorially reviewed database has been the mainstay for diffraction pattern reference for the x-ray powder diffraction community, recent developments provide information and tools for electron diffraction. In recent years, the International Centre for Diffraction Data (ICDD, formerly JCPDS) has transformed the flat-file format of the PDF to a more flexible relational database (RDB) format. The PDF has been greatly expanded to include calculated patterns from multiple collaborating databases, including the Inorganic Crystal Structure Database (FIZ Karlsruhe, Germany), the Linus Pauling File (MPDS, Vitznau, Switzerland), and the Cambridge Structural Database (CCDC, Cambridge, United Kingdom). A significant portion of its entries include atomic coordinates and a specific database dedicated to organic phases exists. All new entries for the ICDD databases undergo over 100 quality checks before inclusion, and a quality mark is assigned for each entry that passes.