ABSTRACT Aiming at the problem of unclear grain refinement mechanism in aluminium alloys, Al n B n (n = 2–12) clusters and Al–3B alloy were studied by density functional theory methods. The results show that as the cluster size increased, B atoms self-aggregated, and Al atoms surrounded the surface of the clusters. In addition, Al and B atoms formed stable AlB2 triangular structures. The average binding energy gradually increased with increasing clusters size, which indicated that the clusters structures were gradually stable. Range of n = 2–11, the Al9B9 cluster showed the most stable structure. Electronic properties and interatomic interactions calculation results suggested that there was a minimum electrostatic potential point on the surface of the B atom, and the B atom in AlB2 may be the adsorption site of α-Al. The ab initio molecular dynamics simulations results of the Al–3B alloy showed that Al and B generated the AlB2 structure in situ, and Al atoms nucleated and grew on the AlB2 surface. These results can be used to understand the grain refinement mechanism of the Al–B intermediate alloy.
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