First principles investigation of Mg(0001)/VB2(0001) heterogeneous nucleation interfaces

In this study, the interface properties of Mg (0001)/VB2 (0001) heterogeneous nucleation interfaces were studied by the first-principles approach grounded in density functional theory, providing a foundational understanding of the atomic-scale mechanisms underlying the efficiency of VB2 as a heterogeneous nucleation site on magnesium alloys. The results show that among six structurally distinct Mg (0001)/VB2 (0001) interfaces, the B-terminated-hollow-stacking (BT-HS) interface exhibits superior interfacial stability, which is substantiated by maximal work of adhesion (3.44 J/m2) and minimal interfacial energy (0.09 J/m2). Investigation of the interface electronic structure revealed the formation of robust covalent bonds between the interfacial Mg and V atoms for the BT-HS interface.