Molecular dynamics study on the mechanical characteristics of Al-terminated Al/α-Al_{2O_{3 interface under tensile loading

Molecular dynamics simulation has been performed to study the mechanical properties and behaviour of the interface between Al and Al-terminated α-Al2O3 under tension loading. The atomistic structures of the metal/ceramic interface are first modelled according to experimental results. The interatomic potential utilised here is a multicomponent potential proposed by us. The results reveal that atomic rearrangement caused by lattice misfit occurs after relaxation, expressed as the stacking-fault islands at the interface, which shows reasonable agreement with experiments. During the tension process, the system reaches its ultimate strength 7.89 GPa at strain 11.08% when the crack nucleation emerges in the aluminium.