ITR/IM:The crystal structure database and analysis tools project

University Of Arizona, Tucson AZ

Investigators

Abstract

0112782 Downs This grant, supported through funds from both the NSF/Information Technology Research - Small Grants Program and the Earth Science Instrumentation and Facilities Program, will facilitate the development of a comprehensive database and suite of user-friendly analysis tools that will permit a wide variety of scientific and educational investigations using crystal structures and their properties over the Internet. The database will contain the known crystal structure parameters of every mineral or other earth related material published in the scientific literature since 1915. A suite of interactive software will be developed for visualization, manipulation and analysis of the data, along with a set of guides to instruct the user and provide help for classroom education. Dissemination of the database information, the analysis tools, and the educational guides will occur via links from the websites of the Mineralogical Society of America and the Mineralogical Association of Canada, and will be expedited through traditional publications. In addition, these resources will be incorporated in the NSF Digital Library for Earth Science Education (DLESE). Students and scientists of all disciplines will be able to explore and analyze crystal structure data with state-of-the-art software. The basic features of the software will be established with default settings that allow a range of users, from the high school student in chemistry to the professional mineralogist, to investigate fundamental properties of minerals including: crystal chemical parameters such as bond lengths and angles, polyhedral volumes and distortions, thermal vibration amplitudes, and rigid body motion parameters; crystal forms; fixed wavelength or energy dispersive X-ray and neutron diffraction patterns; and electron densities and bonding analyses. Furthermore, a library of movies showing crystal structures evolving with temperature, pressure, and composition, or undergoing phase transitions, will be provided as a means to interpret the crystal structure data collected at these conditions. The software will incorporate features that allow the user to produce their own movies that can also be contributed to the library. ***