Solute diffusion calculation in Fe-Si and Fe-Cr-Si multicomponent alloys

Diffusion plays a key role in microstructure evolution at multicomponent alloys: diffusion controls the kinetics of phase transformations and alloy homogenization. This study aims at developing computationally efficient approaches to estimate the solute diffusion coefficients in two-component system...

Full description

Saved in:
Bibliographic Details
Published in:arXiv.org 2024-11
Main Authors: Miryashkin, Timofei, Novoselov, Ivan, Yanilkin, Alexey
Format: Article
Language:English
Subjects:
Correlation coefficients
Diffusion coefficient
Diffusion welding
Ferrous alloys
Iron
Machine learning
Phase transitions
Silicon
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Diffusion plays a key role in microstructure evolution at multicomponent alloys: diffusion controls the kinetics of phase transformations and alloy homogenization. This study aims at developing computationally efficient approaches to estimate the solute diffusion coefficients in two-component systems. We consider silicon as the solute example because it is highly used in industrial steels. We demonstrate that the silicon jump frequency may be calculated with the bond potential instead of the more computationally expensive machine learning potential in Fe-Si and Fe-Cr-Si alloys. We show that the silicon jump frequency can be estimated from thermodynamic simulations for the bond potential without kinetic simulations. The silicon correlation factor slightly depends on silicon concentration and can be approximately estimated by the analytical nine-frequency model.
ISSN:2331-8422