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Contributions to Diffusion in Complex Materials Quantified with Machine Learning.

Soham Chattopadhyay1, Dallas R Trinkle1

  • 1Department of Materials Science and Engineering, University of Illinois, Urbana-Champaign, Illinois 61801, USA.

Physical Review Letters
|May 17, 2024
PubMed
Summary
This summary is machine-generated.

We developed a machine learning method to model diffusion in alloys by calculating "kinosons," individual diffusion contributions. This approach is highly efficient and provides new analytic models for macroscale diffusivity.

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Area of Science:

  • Materials Science
  • Computational Materials Science
  • Machine Learning Applications

Background:

  • Modeling diffusion in complex multicomponent alloys is computationally intensive.
  • Traditional methods often require calculating entire atomic trajectories, limiting efficiency.

Purpose of the Study:

  • To develop a more efficient method for modeling diffusion in complex alloys.
  • To understand the fundamental kinetic mechanisms governing diffusion.
  • To create accurate analytic models for macroscale diffusivity.

Main Methods:

  • Utilized machine learning with a variational formula for diffusivity.
  • Recast diffusion as a sum of individual contributions, termed "kinosons".
  • Computed the statistical distribution of kinosons to model alloy behavior.

Main Results:

  • Calculating kinosons is orders of magnitude more efficient than computing whole trajectories.
  • The method elucidates kinetic mechanisms for diffusion.
  • The density of kinosons with temperature yields new accurate analytic models for macroscale diffusivity.

Conclusions:

  • The combination of machine learning and diffusion theory offers significant advancements in materials modeling.
  • This approach promises new insights into the behavior of other complex materials.
  • Kinason analysis provides a powerful tool for understanding and predicting material properties.