Abstract
Chemical Structure Because of their extreme hardness and electronic conductivity, transition-metal borides find wide industrial applications. Expanding their elemental space with new elements can enhance their range of useful properties. Using density functional theory calculations, Dahlqvist et al. explored chemical ordering upon M-site alloying of M2AlB2 (where M is a transition metal, A is an A-group element, and B is boron) in various symmetries for M from groups 3 to 9. Several previously unknown stable phases were identified, and two of them with in-plane chemical order were successfully synthesized and characterized in agreement with theory. The proposed theoretical approach can serve as a powerful tool to explore the chemical space of metal borides when metal alloying is considered. J. Am. Chem. Soc. 10.1021/jacs.0c08113 (2020).
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