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CADEM: calculate X-ray diffraction of epitaxial multilayers.

Paulina Komar¹, Gerhard Jakob¹

¹Institute of Physics, University of Mainz, Staudinger Weg 7, 55128 Mainz, Germany; Graduate School Materials Science in Mainz, Staudinger Weg 9, 55128 Mainz, Germany.

Journal of Applied Crystallography

|February 14, 2017

Summary

This study introduces CADEM, a program simplifying X-ray diffraction (XRD) pattern calculations for artificial crystals like multilayers and superlattices (SLs). It enables precise analysis of these advanced materials, crucial for developing novel functionalities.

Keywords:

X-ray diffraction pattern calculation computer programs epitaxial multilayers superlattices

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Area of Science:

Materials Science
Crystallography
Condensed Matter Physics

Background:

Epitaxial multilayers and superlattices (SLs) are advanced artificial crystals with unique properties.
Calculating X-ray diffraction (XRD) patterns for these structures is complex due to deviations in lattice constants and symmetry.
XRD is vital for characterizing SLs, providing data on lattice constants, strain, and periodicity.

Purpose of the Study:

To present a user-friendly program for calculating XRD patterns of arbitrary multilayer and SL structures.
To facilitate quantitative comparison between experimental and simulated XRD data.
To support the design and analysis of novel artificial crystalline materials.

Main Methods:

Development of a program named CADEM based on one-dimensional kinematic X-ray diffraction theory.
Layer-by-layer construction of material stacks to model arbitrary multilayers.
Implementation of flexibility for adaptation to various material systems.

Main Results:

CADEM successfully calculates XRD patterns for tailor-made multilayer and SL structures.
The program enables quantitative comparison of measured and calculated XRD data.
The software is designed for ease of use and broad applicability across material systems.

Conclusions:

CADEM provides a powerful and accessible tool for analyzing epitaxial multilayers and superlattices.
The program simplifies the complex task of XRD pattern calculation, aiding materials research.
Availability of the source code promotes further development and application in materials science.