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Reciprocal‐space mapping of epitaxic thin films with crystallite size and shape polydispersity

Reciprocal‐space mapping of epitaxic thin films with crystallite size and shape polydispersity A development is presented that allows the simulation of reciprocal‐space maps (RSMs) of epitaxic thin films exhibiting fluctuations in the size and shape of the crystalline domains over which diffraction is coherent (crystallites). Three different crystallite shapes are studied, namely parallelepipeds, trigonal prisms and hexagonal prisms. For each shape, two cases are considered. Firstly, the overall size is allowed to vary but with a fixed thickness/width ratio. Secondly, the thickness and width are allowed to vary independently. The calculations are performed assuming three different size probability density functions: the normal distribution, the lognormal distribution and a general histogram distribution. In all cases considered, the computation of the RSM only requires a two‐dimensional Fourier integral and the integrand has a simple analytical expression, i.e. there is no significant increase in computing times by taking size and shape fluctuations into account. The approach presented is compatible with most lattice disorder models (dislocations, inclusions, mosaicity, …) and allows a straightforward account of the instrumental resolution. The applicability of the model is illustrated with the case of an yttria‐stabilized zirconia film grown on sapphire. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Acta Crystallographica Section A Foundations of Crystallography Wiley

Reciprocal‐space mapping of epitaxic thin films with crystallite size and shape polydispersity

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References (18)

Publisher
Wiley
Copyright
Copyright © 2006 Wiley Subscription Services, Inc., A Wiley Company
ISSN
0108-7673
eISSN
1600-5724
DOI
10.1107/S0108767305037657
pmid
16371699
Publisher site
See Article on Publisher Site

Abstract

A development is presented that allows the simulation of reciprocal‐space maps (RSMs) of epitaxic thin films exhibiting fluctuations in the size and shape of the crystalline domains over which diffraction is coherent (crystallites). Three different crystallite shapes are studied, namely parallelepipeds, trigonal prisms and hexagonal prisms. For each shape, two cases are considered. Firstly, the overall size is allowed to vary but with a fixed thickness/width ratio. Secondly, the thickness and width are allowed to vary independently. The calculations are performed assuming three different size probability density functions: the normal distribution, the lognormal distribution and a general histogram distribution. In all cases considered, the computation of the RSM only requires a two‐dimensional Fourier integral and the integrand has a simple analytical expression, i.e. there is no significant increase in computing times by taking size and shape fluctuations into account. The approach presented is compatible with most lattice disorder models (dislocations, inclusions, mosaicity, …) and allows a straightforward account of the instrumental resolution. The applicability of the model is illustrated with the case of an yttria‐stabilized zirconia film grown on sapphire.

Journal

Acta Crystallographica Section A Foundations of CrystallographyWiley

Published: Jan 1, 2006

Keywords: ; ;

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