Ti-adsorption induced strain release in promoting a-Al nucleation at TiB2-Al interfaces

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.

Automated summary

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.