Simulation of X-Ray Powder Diffraction Patterns for One-Dimensionally Disordered Crystals


Article Preview

Software for the simulation of X-ray powder diffraction (XRPD) patterns for ultrafine-grained materials with some kinds of imperfections has been developed. These calculations are performed on the base of the model of one-dimensionally disordered (1D-disordered) crystal [1]. Such a model can describe stacking faults (SF) and other planar defects (PD) and also finite size of coherently scattering domains. Simulated XRPD pattern is compared with experimental one and can be fitted to it. Potentialities of the software are illustrated by several examples.



Materials Science Forum (Volumes 443-444)

Edited by:

Yvonne Andersson, Eric J. Mittemeijer and Udo Welzel




S.V. Cherepanova and S.V. Tsybulya, "Simulation of X-Ray Powder Diffraction Patterns for One-Dimensionally Disordered Crystals", Materials Science Forum, Vols. 443-444, pp. 87-90, 2004

Online since:

January 2004




[1] V.A. Drits and C. Tchoubar: X-ray Diffraction by Disordered Lamellar Structures (Springer Verlag, Berlin, Heidelberg 1990).

DOI: 10.1007/978-3-642-74802-8

[2] J.A. Nelder and R. Mead: Comput. J. Vol. 7 (1965), p.308.

[3] S.V. Cherepanova: PhD. Thesis (Boreskov Institute of Catalysis, Novosibirsk 2000)(in Russian).

[4] J. Kakinoki and Y. Komura: J. Phys. Soc. Japan Vol. 7 (1952), p.30.

[5] G.W. Brindley and J. Méring: Acta Cryst. Vol. 4 (1951), p.441.

[6] F. Rousseaux and D. Tchoubar: J. Appl. Cryst. Vol. 81 (1975), p.365.

[7] A.A. Khasin, T.M. Yurieva et al.: Kinetika i Kataliz Vol. 39 (1998), p.431 (in Russian) Fig. 8. XRPD patterns simulated for the cubic matrix with inclusions of the a) microtwins (×); b) hexagonal microdomains (×) and experimental one (solid).

Fetching data from Crossref.
This may take some time to load.