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Related Experiment Video

Updated: Jul 16, 2026

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses

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Published on: June 7, 2018

A self-consistent mean field theory for diffusion in alloys.

Maylise Nastar¹, Vincent Barbe

¹CEA Saclay, Service de Recherches de Métallurgie Physique, bât. 520, 91 191, Gif-sur-Yvette, France. maylise.nastar@cea.fr

Faraday Discussions

|March 1, 2007

Summary

This study develops a kinetic theory for atomic transport in alloys, calculating phenomenological coefficients (Lij) using microscopic models. Results show good agreement with simulations and explore how atomic jump frequencies influence transport properties.

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Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses

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Area of Science:

Materials Science
Physical Chemistry
Computational Physics

Background:

Atomic transport in alloys is crucial for material properties.
Microscopic models and kinetic theories are essential for understanding diffusion mechanisms.
Phenomenological coefficients (Lij) describe atomic fluxes and their interactions.

Purpose of the Study:

To develop a self-consistent mean field (SCMF) kinetic theory for atomic transport in alloys.
To calculate phenomenological coefficients (Lij) from a microscopic model.
To investigate the influence of atomic jump frequencies and interstitial configurations on transport.

Main Methods:

Utilizing a self-consistent mean field (SCMF) kinetic theory.
Employing a master equation to describe the evolution of the distribution function.
Calculating kinetic coefficients (Lij) for face-centered cubic and cubic-centered alloys.
Comparing results with Monte Carlo simulations.

Main Results:

Derived general self-consistent kinetic equations for atomic transport.
Obtained analytical expressions for Lij coefficients in face-centered cubic alloys.
Achieved better agreement with Monte Carlo simulations through approximations.
Investigated the sign change of Lij based on microscopic parameters.
Analyzed the effect of interstitial dumbbell rotation on transport in cubic-centered alloys.

Conclusions:

The SCMF kinetic theory provides a robust framework for calculating atomic transport coefficients.
Microscopic parameters significantly influence phenomenological coefficients and transport behavior.
The study offers insights into diffusion mechanisms in various alloy structures.