Abstract
Despite being a simple metal in which the free-electron model prevails, aluminum is known to exhibit peculiar bonding characteristics. In this work, we report a hitherto unexplored bonding behavior of Al through extensive first-principles modeling. Starting from liquid Al, we report that upon increasing pressure, electrons tend to localize between two nearest Al neighbors, forming a partitionable electronic center resembling a pseudoparticle that lies between the two Al atoms. This finding is further generalized to binary alloys containing Al under high pressure, as exemplified by an Al-Li intermetallic compound. The emergence of this bridge bonding under pressure is found to profoundly affect the physical properties of the materials, evidenced by anomalous property crossovers systematically explored in the Al-Li alloy. The finding of the anomalous electronic bonding behavior of Al described in this work will lay groundwork for interpreting and predicting physical behavior under extreme conditions.
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