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X-Ray Calc 3: improved software for simulation and inverse problem solving for X-ray reflectivity.

Oleksiy V Penkov1,2, Mingfeng Li1, Said Mikki1,3

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|April 10, 2024
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X-Ray Calc (XRC) is open-source software for simulating X-ray reflectivity (XRR) and reconstructing film structures. The latest version, XRC3, offers enhanced fitting capabilities and a streamlined user interface for improved analysis.

Keywords:
Levy flight particle swarm optimizationX-Ray Calc 3X-ray reflectivitycomputer simulationsfittinginverse problemsperiodic multilayer structuresstructure reconstruction

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Surface Science

Background:

  • X-ray reflectivity (XRR) is a powerful technique for characterizing thin films and multilayers.
  • Accurate structural reconstruction from XRR data is crucial for material development.
  • Existing software may lack advanced fitting capabilities or user-friendly interfaces.

Purpose of the Study:

  • To introduce X-Ray Calc (XRC), an open-source software for XRR simulation and structural reconstruction.
  • To present the latest version, XRC3, highlighting its new features and improvements.
  • To enhance the analysis of thin film structures using XRR data.

Main Methods:

  • Utilizes a recursive approach based on Fresnel equations for XRR simulation.
  • Incorporates specialized tools for modeling periodic multilayer structures.
  • Features an automatic fitting capability using a modified particle swarm optimization algorithm.
  • Introduces a novel cost function tailored for fitting periodic structures.

Main Results:

  • XRC3 provides an enhanced user experience with a new single-window interface.
  • Automatic fitting of XRR curves is achieved with improved accuracy.
  • The software effectively simulates XRR and reconstructs complex film structures.
  • Modeling of periodic multilayer structures is efficiently handled.

Conclusions:

  • X-Ray Calc (XRC3) is a valuable, open-source tool for XRR analysis.
  • The enhanced fitting algorithms and user interface improve the efficiency and accuracy of structural reconstruction.
  • XRC3 facilitates advanced research in thin film and multilayer characterization.