Predicting co-segregation in multicomponent alloys with solute-solute interactions

TL;DR

This paper introduces an extended dual-solute segregation framework using machine learning to predict co-segregation behavior in multicomponent alloys, validated by simulations and experiments.

Contribution

The work develops a novel predictive model incorporating solute-solute interactions for alloy design, validated on magnesium-based systems.

Findings

Successfully predicts co-segregation in Mg alloys with multiple solutes.

Validates predictions with molecular dynamics, Monte Carlo simulations, and literature data.

Proposes a strategy to enhance co-segregation by adding solutes with attractive interactions.

Abstract

The co-segregation of impurities in multicomponent alloys has been widely recognized as an effective strategy for tailoring material properties. However, quantitative predictions of co-segregation behavior remain a significant challenge for alloy design in systems containing multiple solute species. In this work, we develop an extended dual-solute (DS) segregation framework to quantitatively predict co-segregation behavior with solute-solute interactions, including both homoatomic and heteroatomic contributions. A machine-learning workflow is first established to predict the pairwise segregation energy to construct the DS segregation energy spectra that intrinsically include solute-solute interactions. The resulting spectral information is then utilized to determine the upper and lower bounds of segregation for individual solutes. When applied to magnesium-based multicomponent systems constructed by alloying Mg with any two of the 11 candidate solute species, the extended DS segregation framework is successfully validated by hybrid molecular dynamics/Monte Carlo simulations and experimental results available in existing literature. Furthermore, we introduce a design strategy to promote co-segregation by incorporating additional solute species that exhibit attractive interactions with existing solutes, thereby enabling enhanced segregation even in the presence of strong site competition. These results underscore the critical role of solute-solute interactions in governing co-segregation behavior and provide a predictive pathway for the design and optimization of multicomponent alloys.