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.
  • MAUD is a general diffraction/reflectivity analysis program mainly based on the Rietveld method, but not limited to.
  • RIETAN-FP is a program to analyze crystal structures from X-ray and neutron powder diffraction data.

  • Profex - a graphical user interface for Rietveld refinement of powder X-ray diffraction data with the programs BGMN and FULLPROF.
  • WinPLOTR - a graphic tool for powder diffraction with FULLPROF.

  • QualX2 - a program for qualitative phase analysis by diffraction data.
  • EXPO2014 - an integrated package for the crystal structure solution.

  • CMPR - powder diffraction analysis software.
  • UnitCell - a non-linear least squares cell refinement ualX2program.
  • 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.
  • Mercury - a software for crystal structure visualisation, exploration and analysis.

  • DATABASES

  • International Tables for Crystallography
  • 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.
  • Crystallography Open Database

  • INTERNET RESOURCES

  • A resource page on x-ray diffraction





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