期刊
APPLIED SURFACE SCIENCE
卷 639, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.apsusc.2023.158185
关键词
Nucleation mechanism; Interfacial solute adsorption; TiB2/Al interface; Grain refinement
An ab-initio study on (0001) TiB2/Al-Ti interface shows that Ti-adsorption enhances α-Al nucleation by promoting strain release and lattice-mismatch superiority. Ti-adsorbed TiB2/Al atomistic interfacial models are used to simulate Ti-terminated TiB2/Al and B-terminated TiB2/Al interfaces. Formation of Al3Ti intermediate layer induces dislocations at the interfaces, leading to the release of interfacial strain and free-growth of α-Al.
An ab-initio study of (0001) TiB2/Al-Ti interface reveals the effect of Ti-adsorption on enhancement of & alpha;-Al nucleation. Ti-adsorbed TiB2/Al atomistic interfacial models were established to simulate Ti-terminated TiB2/Al and B-terminated TiB2/Al interfaces. It is found that formation of Al3Ti intermediate layer initiates dislocations at the interfaces. Such an effect promotes the release of interfacial strain and free-growth of & alpha;-Al, thus enhancing the nucleation potency. Ti-adsorption plays a critical role in promoting strain release at the (0001) TiB2/Al-Ti interface, which also ensures the lattice-mismatch superiority of Al3Ti structure. It is proposed that the effect of solute-adsorption on the interfacial strain-release and lattice-mismatch shall be both considered when designing the substrate-solute pairs to enhance nucleation potency.
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