Rietveld Course




Rietveld Course This website is primarily intended for the participants of the powder workshops at Bayreuth and Denver and for the students of my lecture on Rietveld analysis at the university of Bayreuth and other people interested in up to date Rietveld refinement of X-ray powder diffraction data. I would like to have as much feedback as possible to this course which should be sent to me preferably by E-mail. Have fun. Priv. Doz. Dr. Robert E. Dinnebier Laboratory of Crystallography University of Bayreuth D-95440 Bayreuth E-mail: robert.dinnebier@uni-bayreuth.de Program files needed For the present problem, three different public domain programs are used which can be downloaded from the world wide web. Although some of the programs (including GSAS) are available for different computer platforms, this manual is optimized for Microsoft Windows 95/98/NT (Trademark). The GSAS program system The PC-version of GSAS still runs under a DOS Window and can be found at: ftp://ftp.lanl.gov/public/gsas/ms-dos Download the files GSASKIT.EXE and README.DOC and follow the instructions therein. It is recommended to download also the GSAS manual in PDF format at ftp://ftp.lanl.gov/public/gsas/manual The VRML viewer program Thee are several VRML viewer programs freely available (e.g. VRWEB). VRWEB can be downloaded at ftp://ftp.lanl.gov/public/gsas/ms-dos Download the self executable file VRWEB.EXE and follow the instructions. The original download site is: ftp://ftp.iicm.edu/pub/VRweb (and at many more sites all over the world) The Mathcad Explorer The 3-dimensional anisotropic lattice strain can be calculated and viewed with the aid of a Mathcad script. A suitable viewer from Mathsoft Inc. (Trademark) can be downloaded free of charge at http://www.mathsoft.com/mathcad/explorer/ Download the self extractable file mcexp802.exe and follow the instructions on the screen. Course manual The first (uncorrected) version of the course manual is available in PDF format at: Download the file Rietveld.zip and read/ print it using the freely available Adobe Acrobat PDF reader from Adobe at http://www.adobe.com/ Data files needed Four files in ASCII format and file in Mathcad (trademark of Mathsoft Inc.) format are needed to process the present problem. The files and can be found in zipped format at: http://www.uni-bayreuth.de/departments/crystal/rietveld/nabenzo.zip Download the file Rietveld.zip and extract it using Winzip (or a similar program). The content is: a. NABENZO.GDA: Measured intensities b. NABENZO.BG: Manual background. c. X3B1.PAR: Instrument parameter file d. NABENZO.ATO: List of atoms e .NABENZO.MCD: Matchcad file Last change: September 21, 2000