First-principles calculations on Al/AlB2 interfaces

► We calculated Al/AlB2 system to clarify heterogeneous nucleation potential of AlB2. ► The outmost layer of AlB2 particles prefers metal to metalloid atom termination. ► Al atoms continue the natural stacking sequence of bulk AlB2 across interface. ► The interfacial energy of Al/AlB2 is much larger than that of Al(s)/Al(l). ► Poor nucleation potency of AlB2 is elucidated from thermodynamic considerations.