Theoretical analysis of interface energy for unrelaxed Ag(001)/Ni(001) twist interface boundaries with MAEAM

Abstract

Abstract Interfacial energies for unrelaxed Ag(001)/Ni(001) twist interface boundaries with near‐coincidence site lattices have been calculated using the modified analytical embedded atom method (MAEAM). The results show that the interfacial energies are strongly dependent on the azimuthal misorientation θ. The first six lowest interfacial energies correspond to θ = 10.3, 15.26, 6.34, 37.88, 26.57 and 12.34°, which correspond to the coincidence interface boundaries of Σ = 25/20, 13/10, 41/32, 13/10, 5/4 and 37/29, respectively. Considering only the interfacial energy, we can predict that these interface boundaries are successively preferable for epitaxial growth of silver film on (001)‐oriented nickel substrate. Copyright © 2004 John Wiley & Sons, Ltd.