Disconnection formation via segregation-induced grain boundary phase transitions
arXiv:2507.19429 · doi:10.1016/j.actamat.2026.122077
Abstract
Disconnections, long recognized as the key mediators of grain boundary (GB) kinetics in polycrystalline materials, have traditionally been understood to nucleate through thermal or mechanical activation. In this work, using atomistic simulations, we reveal a distinct nucleation mechanism driven exclusively by solute interstitial segregation across multiple substitutional binary alloy systems (e.g., Al-Ni, Al-Fe). This process exhibits zero-nucleation energy barriers, contrasting sharply with the nucleation mechanisms in pure systems. We identify states that are activated through segregation-induced GB phase transitions: (i) isolated disconnections or phase junctions that promote GB migration and disappear with continuous segregation, and (ii) composite disconnections that are formed via two oppositely oriented isolated disconnections. The disconnections are mechanically robust, suppressing shear-coupled migration and instead resulting in GB amorphization and pure sliding under applied shear loading. The long-range stress fields associated with these composite disconnections further attract solute atoms and assist the nucleation of precipitates. These disconnections, absent in pure materials, follow unique nucleation pathways as confirmed through dichromatic pattern analysis and persist across different alloy chemistries and crystal structures. Our findings demonstrate that solute interstitial segregation provides a powerful and previously unrecognized pathway for barrier-free disconnection formation, thereby fundamentally extending current understanding of GB kinetics in alloy systems.
maintext: 27 pages, 8 figures; supplemental: 11 pages, 10 figures
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