The Electron Microscopy Center

Just another College of Engineering site

Computational Analysis

  • DF Database, 250,000 material structures available for analysis on the EMC computer workstation.
  • General Structure Analysis System (GSAS) software form Los Alamos National Laboratories on the EMC workstation. Allows the extraction of structural data from XRD data in the PDF database and experimental XRD data.
  • HREM Research Corp. software for Hi-res TEM, STEM image, and CBD simulation from structural data.
  • JEMS student version.
  • Material Studio from Accelrys Corp. with modules CASTEP and DMOL3. The EMC workstation can run the modules on the UK suptercomputer. These modules compute structure optimization, electronic structure, reactions, and molecular dynamics. DOS calculations may be compared to EELS spectra.
  • Desktop Microscopist. for electron diffraction analysis.
  • Cerius2 from Accelrys with modules for HREM image simulation, SAED diffraction simulation, EXAFS and EXELFS analysis, crystal builder, and interface builder.
  • Other structural analysis software is available on the UK supercomputer such as Gaussian and Wien2k with the EELS option.