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Analytical techniques can distort diffusion profiles due to beam size. This study presents a versatile method and MATLAB code (PACE) to numerically deconvolve these convolution effects in diffusion studies.

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Area of Science:

  • Materials Science
  • Geochemistry
  • Analytical Chemistry

Background:

  • In-situ analytical techniques possess a non-zero beam size, inevitably leading to artifactual elongation of measured diffusion profiles.
  • When the concentration change length approaches the technique's resolution, measured profiles can be significantly broadened compared to true profiles.
  • Correcting for this convolution effect is challenging, especially for complex profile types and beam geometries.

Purpose of the Study:

  • To develop a versatile numerical method for deconvoluting diffusion profiles affected by instrumental broadening.
  • To provide a user-friendly software tool for applying this deconvolution method.
  • To demonstrate the method's applicability to various experimental and natural diffusion profiles.

Main Methods:

  • Numerical deconvolution algorithm designed for various interaction volume shapes (Gaussian, Lorentzian, Voigt, circular/elliptical, square/rectangular).
  • Development of a MATLAB-based program named PACE (Program for Assessing Convolution Effects in diffusion studies).
  • Application of the PACE program to analyze experimental and natural diffusion profiles exhibiting convolution.

Main Results:

  • A robust method for numerically deconvoluting diffusion profiles acquired with different analytical techniques is presented.
  • The PACE software provides a user-friendly interface for implementing the deconvolution.
  • Successful application to diverse diffusion profiles, demonstrating the capability to resolve varying degrees of convolution.

Conclusions:

  • The developed deconvolution method and PACE software effectively correct for artifactual profile broadening in diffusion studies.
  • This approach enhances the accuracy of diffusion profile interpretation, crucial for understanding material transport processes.
  • The tool is valuable for researchers working with in-situ analytical data where beam size effects are significant.