Atomic-Scale Calculation of the Energy for the Cu/Ni Interface

Abstract

The energies of the (001)Cu/(111)Ni, (011)Cu/(111)Ni, and (111)Cu/(111)Ni twist boundaries have been calculated with MAEAM. The results show that the interface energies corresponding to (111)Cu/(111)Ni, (001)Cu/(111)Ni, and (011)Cu/(111)Ni increase successively and the lowest energy corresponding to twist angle θ = 16.10, 2.33, and 24.07° for (111)Cu/(111)Ni, (001)Cu/(111)Ni, and (011)Cu/(111)Ni is 552.7, 761.9, and 1412.7 mJ/m2, respectively. Considering minimization of interface energy, we can conclude that the Cu films deposited on (111)Ni substrate are preferred in a (111) orientation, especially at twist angle θ = 16.10°.