Software for crystallography.

You can download some software for crystallography :

I have modified the Rietveld program DBWS to include the Guinier geometry (Lorentz-polarisation and geometrical factor, 2theta scale calibration function) and to include an empirical correction for preferred orientation for any diffraction geometry (Guinier, thin film attachment, chi-inclination etc.) and inclined textures (the axis of an axially symmetric pole density is not perpendicular to the specimen surface of a flate sample). Necessary references:

Cerny R. and Kupcik V.

Geometrical Factors for Correction of Intensities in Seemann-Bohlin Diffractometry.
Powder Diffraction 8(1993)7

Cerny R., Valvoda V. and Chladek M.

Empirical texture corrections for asymmetric diffraction and inclined textures.
J. Appl. Cryst. 28(1995)247-253

A program PrefDec doing a decomposition of overlapping reflections in a powder diffraction pattern with the help of preferred orientation (texture) of grains in the powder sample. Fortran source code is available. Necessary references:

Cerny R.

Powder pattern decomposition with the aid of preferred orientation.

Proc. of the 45th Annual Conf. on Applications of X-ray Analysis, Denver 1996, in Advances in X-ray Analysis 40(1998)433-438

Cerny R.

Powder pattern decomposition with the aid of preferred orientation - experimental test.

Mat. Sci. Forum 321-324(2000)22-27

Cerny R.

Powder pattern decomposition with the aid of preferred orientation - use of whole Debye-Scherrer ring.

Mat. Sci. Forum 378-381(2001)24-29

Download PrefDec and an example of the input file (data from Th. Wessels, ETHZ).

A program Fox doing a crystal structure solution from powder diffraction by Simulated Annealing Monte Carlo method based algorithm. The program handle inorganic (non-molecular compounds) as well as organic (molecular) compounds. Necessary references:

Favre-Nicolin V. and Cerny R.

FOX, "Free Objects for Crystallography": a modular approach to ab initio structure determination from powder diffraction.

Journal of Applied Crystallography, in press

Download Fox.

R.C. 22nd October 2002
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