X-Ray Diffraction


When X-rays interact with a crystalline compound, one gets a unique diffraction pattern, which can be used to obtain a number of structural parameters (lattice parameters, atoms positions inside the unit cell, atoms mean square displacements (MSD), crystallites size and texture, internal stress) describing the atomic structure of the compound.

The X-ray diffraction pattern of a pure compound is like a "fingerprint", thus it is ideally suited for characterization and identification of polycrystalline phases.

An example of the 1D and 2D diffraction patterns is shown below:

1D XRD pattern 2D XRD pattern



SOFTWARE

  • Crystallography Software.
  • FullProf Suite is a set of crystallographic programs.
  • GSAS is a comprehensive system for the refinement of structural models to both x-ray and neutron diffraction data.


  • CMPR - powder diffraction analysis software.
  • UnitCell - a non-linear least squares cell refinement program.
  • Powder Cell - a software for structure visualisation/manipulation, powder pattern calculation and profile fitting.


  • VESTA is a 3D visualization program for structural models, volumetric data such as electron/nuclear densities, and crystal morphologies.


    • DATABASES

  • The International Centre for Diffraction Data
  • MINCRYST - crystallographic and crystallochemical database for minerals and their structural analogues.
  • Mineralogy Database
  • Inorganic Crystal Structure Database at ILL.


    • INTERNET RESOURCES

  • A resource page on x-ray diffraction





    • This page is maintained by Alexei Kuzmin (a.kuzmin@cfi.lu.lv).