Management of metadata and automation for mail-in measurements with the APS 11-BM high-throughput, high-resolution synchrotron powder diffractometer

Abstract

A high‐resolution and high‐throughput synchrotron powder diffractometer has been automated for use with samples that are mailed in by Advanced Photon Source users. Implementation of a relational database with web interfaces for both outside users and beamline staff, which is integrated into the facility‐wide proposal and safety system, allows all aspects of beamline management to be integrated. This system permits users to request kits for mounting samples, to provide sample safety information, to obtain their collected data and to provide usage information upon project completion in a quick and simple manner. Beamline staff use a separate interface to note receipt of samples, schedule and collect diffraction data, post‐process and quality‐check data, and dispose of samples. The design of the software and database are discussed in detail.

Subsolidus phase relations of the SrO–WO3–CuO system at 800°C in air

“…High-resolution synchrotron X-ray powder diffraction data for structure determination of Sr8CuW3O18 were collected at beamline 11-BM at the Advanced Photon Source (APS), Argonne National Laboratory [49][50][51]. The sample was packed into a 0.8 mm Kapton capillary.…”

Recent developments targeting new and experienced users in EXPGUI, an open source Rietveld analysis interface

“…However, it is unclear to us how to design the rest of such a tool. One place where this capability has been put to good use has been for automated calibration of the Ar-C. H. Lake and B. H. Toby gonne Advanced Photon Source 11-BM diffractometer, which is performed using GSAS to fit twelve different datasets arising from a mixture of NIST standards (Toby et al, 2009). This is accomplished by running a Tcl script that was generated from a macro recorded while manually performing a calibration.…”

Theoretical and Experimental Investigations into Novel Oxynitride Discovery in the GaN-TiO2 System at High Pressure

“…An X-ray diffraction pattern was collected on the high resolution powder [31,32] instrument at beamline 11-BM at the Advanced Photon Source, IL, by taking advantage of the mail-in service at this facility [33]. The X-ray data provides an independent means of determining the Ga/Ti content; this is particularly important since the presumed unknown phase designated isomorphous to V2GaO5 phase is nonstoichiometric [30].…”

“…Unit cell indexing and structure solution identified the new phase designated presumptively as "Ga-Ti-O-N", is isomorphic with monoclinic V 2 GaO 5 , C2/m, Z = 6, a = 17.758(5) Å, b = 2.990(1) Å, c = 9.323(3) Å and β = 98.44 (2) • [30]. From the crystal structure of V 2 GaO 5 we can construct a solid solution that accounts for the coupled substitution of Ti/N into the full unit cell contents (Z = 6) of V 12 An X-ray diffraction pattern was collected on the high resolution powder [31,32] instrument at beamline 11-BM at the Advanced Photon Source, IL, by taking advantage of the mail-in service at this facility [33]. The X-ray data provides an independent means of determining the Ga/Ti content; this is particularly important since the presumed unknown phase designated isomorphous to V 2 GaO 5 phase is nonstoichiometric [30].…”