Effects of transition elements additions on interfacial properties of Al (111)/B4C (0001) interface based on first-principles study

In this study, the structural stability and adhesion performance of the Al (111)/B₄C (0001) interface are explored by performing first-principles calculations, as well as the effects of the additions of the transition elements Sc, Zr, and V on the interfacial adhesion work and electron structures are further investigated. The results of interfacial structure calculations demonstrate that the B-terminated interface with FCC site stacking modality is the optimal configuration of the Al (111)/B₄C (0001) interface. The results of adhesion work and electronic properties indicate that the d orbitals of Sc, Zr, and V elements are hybridized with the p orbital of B to form Sc–B, Zr–B, and V–B bonds, respectively, at the interface, which are more covalent than the Al–B bond. In particular, the hybridization between the d orbital of the V element and the p-orbital of B is more intense. Therefore, the best improvement of the interfacial wettability is obtained by the V element, in which the interfacial adhesion work is enhanced by 41.18 % compared to the undoped interface. A theoretical guide to enhance the wettability and interfacial properties of the Al/B₄C system by adding transition elements can be provided by our calculations.