Exploring Solute Behavior and Texture Selection in Magnesium Alloys at the Atomistic Level

TL;DR

This paper investigates how different solutes and their interactions at the atomic level influence grain boundary segregation and texture evolution in magnesium alloys, revealing key atomic-scale mechanisms for texture control.

Contribution

It provides new insights into solute-specific binding behaviors and synergistic effects that govern texture development in Mg alloys, combining atomistic experiments and ab initio predictions.

Findings

Ca exhibits stronger vacancy binding than Gd, leading to higher segregation.

Gd-Zn pairs form favorable clusters, promoting unique textures.

Solute binding energy sensitivity to strain affects grain boundary mobility.

Abstract

This study advances our understanding of how chemical binding and solute distribution impact grain boundary segregation behavior and subsequent annealing texture modification in lean Mg-X-Zn alloys (X = RE or Ca). Notably, differences in Ca and Gd solute behavior at grain boundaries were revealed, where Ca exhibited stronger binding to vacancy sites than Gd, resulting in elevated Ca segregation and an RD-TD-type texture. The introduction of Zn showed significant synergistic effects on solute clustering, with Gd-Zn pairs forming more favorably than Ca-Zn pairs, leading to a strong synergy between Zn and Gd. This promoted their co-segregation and high concentration at the grain boundary, generating a unique TD-spread texture. In contrast, weaker binding in Ca-Zn pairs did not affect Ca segregation but influenced Zn segregation, which underscores the importance of solute binding behavior in alloy design concepts. Additionally, the combined atomicscale experiments and ab initio predictions provide strong evidence that selective texture development in Mg alloys is tied to heterogeneous solute-boundary interactions, where the sensitivity of the binding energy to volumetric strain affects solute segregation at grain boundaries, resulting in varying grain boundary mobilities and specific texture component growth. It also emphasizes that solute behavior in clustering and segregation is influenced not only by atomic size but also by chemical binding strength with vacancies or co-added Zn.