Abstract
Herein, Al n Ti n (n = 2–12) clusters are studied by density‐functional theory method. The evolution of the geometric structure shows that Ti atoms tend to gather inside the clusters. The analysis of the relative stability and highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO–LUMO) gap show that Al n Ti n (n = 2–12) clusters tend to be stable and the bonding probability increases when n > 8. Nature bond orbitals (NBO) results show that the strong d‐orbital effect between Ti atoms results in the formation of TiTi bonds more easily than AlTi bonds, which leads to the enrichment of Ti atoms inside the Al n Ti n (n = 2–12) clusters. When n ≥ 8, Al atoms that surround the core formed by Ti atoms tend to form stable triangular configuration, which is stable adsorption site for Al atoms. Herein, the grain‐refining effect of TiAl3 grain refiners in Al alloys at the atomic level can be explained.
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