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Structure and Dynamics of Energy Materials

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Databases and evaluation software

For the analysis of X-ray diffraction data there are different databases and software packages at disposal. The software is either single user licenced or it exists a network licence so that it can be used from individual personal computer. In case of interest please contact the lab responsible.

 

DIFFRAC.EVA

Databases

Powder diffraction database PDF-2

  • The International Centre for Diffraction Data ICDD hosts the comprehensive and worldwide used powder diffraction database Powder Diffraction File 2 (more information  PDF-2 als pdf).
  • It is dedicated to fast and accurate phase analysis and exhibit informationen based on more than 250.000 powder diagrams or single crystal structure determination in the main of inorganic and metallic compounds. 
  • The full version of the data base is installed and can be can be used in term of single licence at the PC xlabd8bb in room PT006. 

Inorganic crystal structure database ICSD

  • The Fachinformationszentrum (FIZ) Karlsruhe hosts the worldwide comprehesivest crystal structure database  ICSD containing structural information of about 150.000 elements and inorganic compounds (binary, ternary and quarternary).
  • The HZB has web access to work with this data base. In case of interest please contact the lab responsible.

 


Evaluation software

Bruker: Phase analysis, structure determination and refinement

Bruker DIFFRAC.EVA Version 4.1.1, Release 2015

Main task: Phase analysis using the free powder diffraction data base COD or the PDF-2 (please note: access to full PDF-2 data base only from the lab PT006, see above). There exist ten network licences to work with EVA from own PC  (restricted to usage in combination with the COD data base). In case of interest please contact the lab responsible.

 

Bruker TOPAS, Release 2015, single licence

Comprehensive program suite mainly for  ab-initio crystal structure determination and structure refinement.

 

Panalytical: Phase analysis, Reflectivity, Texture, Epitaxy

Panalytical Highscore

Basis program for analysis of X-ray powder data (peak fitting, phase analysis, background...).

 

Panalytical Reflectivity

Program for evaluation of reflectivity data of thin films.

 

Panalytical Texture

Program for texture analysis of materials and for establishing pole figures (e.g. orientation distribution function).

 

Panalytical Epitaxy

Program for evaluation and  visualisation of epitactic thin films (e.g. reciprocal space mapping).