A second nearest-neighbor modified embedded-atom method combined with a charge equilibration interatomic potential for the Al-O binary system

Abstract

An interatomic potential for the Al-O binary system has been developed within the formalism of the second nearest-neighbor modified embedded atom method (2NNMEAM) potential integrated with a charge equilibrium model (Qeq). The characteristics of aluminum oxide (energetic, structural, elastic and thermal stability) reproduced by this potential are in good agreements with experimental and first-principle calculations. As a result of tensile strain molecular dynamics simulation using the developed potential, the amorphous aluminum oxide thin film showed a remarkable elongation of more than 80 %, consistent with experiments and other simulations. This highly reproducible potential of the Al-O binary system is expected to be applied in fields utilizing alumina nanofilms.