Federal Institute for Materials Research and Testing


PowderCell 2.3 —  powder pattern calculation from single crystal data and refinement of experimental curves



The aim of PowderCell is at first an intuitive structure modification by manipulation step by step and an quasi-simultaneous comparison between experimental data and calculated powder diffraction pattern. At second the program contains refinement procedures to adapt experimental and theoretical data automatically. From our point of view it is recommended to have an user-friendly shell, which is focused on the only necessary input data or the solution of powder diffraction problems exclusively. However, this is not a disadvantage particularly a lot of interesting information the user is able to extract, e.g. concerning crystal symmetry or phase composition, grain size, strain etc.
Fig.1: The screenshot shows the outfit of the program. Please notice that you are able to work with more than one structure simultaneously.
The given model represents the structure of quartz and has been created using POVRay.
Molecule  and Diffraction Animation; 563 KByte
Fig.2: Interaction between a structure manipulation (torsion of a molecule fragment) and the resulting powder pattern. For the sake of simplicity only one molecule has been shown. The sequence has been created using POVRay.

Basic properties

With the help of PowderCell you are e.g. able to

PowderCell 2.3 offers interesting new features, e.g.


PowderCell is an excellent tool to

  1. support the structure determination using powder diffraction data

  2. facilitate the teaching because of the simulation of experimental influences on powder pattern or the visualisation crystallographic properties (space-group symmetry, special positions, extinction laws, subgroups....)

  3. support practical problems, e.g. quantitative analysis of mixtures, phase identification, existence of preferred orientations, estimation of grain size and lattice strain etc.

bcc For a more detailed description, please click HERE ! fcc

Notes on the download

Both the DOS version 1.8d as well as the Windows version 2.3 are free of charge!!!

The programs have been compressed as zip (DOS) or selfextracting file (version 2.3). There is no installation procedure! Also no DLL'S will be copied in other directories.

We ask all users of the program to send us an e-mail. This give us the posibillity to demonstrate the benefite for the public. Only on this way the program can be developed also in future!

System requirements: Pentium, Windows 9x or NT; 8 MByte RAM; appr. 5 MByte on hard disk (however: The faster the better! )

Feel free to contact us:

Federal Institute for Materials Research and Testing (BAM)
Unter den Eichen 87,
> D-12205 Berlin

Dipl.-Ing. Werner Kraus  BAM - I.33
 Phone: +49(0)30 6392 - 5845
 Fax:              +49(0)30 6392 - 5787
Dr. Gert Nolze  BAM - V.13
 Phone: +49(0)30 8104 - 3513
 Fax:              +49(0)30 8104 - 1517

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 at latest actualized: 10.02.2000

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