Atomic-scale calculation of interface energy for Ag/Ni

The energies of (0 0 1)Ag/(1 1 1)Ni, (0 1 1)Ag/(1 1 1)Ni and (1 1 1)Ag/(1 1 1)Ni twist boundaries have been calculated with modified analytical embedded atom method (MAEAM). The results show that the interface energies corresponding to (1 1 1)Ag/(1 1 1)Ni, (0 0 1)Ag/(1 1 1)Ni and (0 1 1)Ag/(1 1 1)Ni increase successively and three lowest energies corresponding to twist angles θ = 2.10°, 15° and 28.93° for (1 1 1)Ag/(1 1 1)Ni, (0 0 1)Ag/(1 1 1)Ni and (0 1 1)Ag/(1 1 1)Ni are 272, 743.3 and 1094.3 mJ/m2, respectively. The epitaxial growth of Ag film on (1 1 1)Ni substrate driven solely by minimization of interface energy should result in the predominance of (1 1 1) grains, especially twist angle θ = 2.10°.