software, X-ray diffraction, DIFFRAC.SUITE

DIFFRAC.XRR Software - Features

1D Scan display and data processing

  • Dedicated q4 I(q) scaling to emphasize the characteristica of XRR curves
  • Display of counting statistics via error band
  • Customization of graphics and text properties for creation of publication-ready figures
  • Scaling and shifting of the intensity „„
  • Shift and scale of 2θ or q
  • „Addition and subtraction of scans „„ Normalization and merging of scans „„


Sample modelling and Sample Database

  • Direct connection to the Material Database for easiest creation of new samples
  • Definition of layered samples including super-lattices.
  • Easy and flexible linking of sample parameters including free variables and formula editor
  • Various models for description of interface roughness: error function, tanh, linear or sine transition function

Material Database „„

  • Support of amorphous and crystalline materials, including mixed crystals up to quaternary compounds „„
  • Comprehensive definition of crystal structures via all 230 space groups, lattice parameters and Wyckoff positions of individual atoms or ions „„
  • Transformation to higher or lower crystal symmetries „„
  • Calculation of x-ray properties like penetration and information depth, dispersion and absorption „„
  • Import and export of crystal structures in .cif and .str file format „„
  • Structure factor calculation for any wavelength in the X-ray regime „„


Data exchange and reporting options

  • Two-click or fully automated report generation
  • Creation of customizable, high quality analysis reports in .pdf or .docx format – or direct printing
  • Creation and storage of report templates
  • Graphics exchange options to other Windows applications: copy and paste or export as .bmp, .jpg or .png file

Estimation and model-based fitting

  • FTT analysis and automated peak search for on-thefly extraction of layer thicknesses
  • RMF: Recursive Matrix Formalism for accurate XRR simulation
  • Effective Density Model (EDM) for calculation of XRR from thin layers with large roughness
  • Fastest XRR simulation for superlattices via patented Method of EigenWaves (MEW)
  • Multiple optimization algorithms for fast, robust and effective fitting: Levenberg-Marquardt, Quasi- Newton method, Nelder-Mead and eXtended Genetic Algorithm


WorkFlow support

  • Fast and easy creation of new workflows via direct recording
  • Step-by-step execution
  • Capability to run workflows in batch mode
  • On-demand user interaction to refine workflow parameters


Operating system

  • Windows 8, 8.1 and 10 (32-bit or 64-bit)


Language support

  • English