Molecular dynamics study on the mechanical characteristics of Al-terminated Al/α-Al₂O₃ interface under tensile loading
by Xin Lai; Lisheng Liu; Hai Mei; Pengcheng Zhai
International Journal of Materials and Product Technology (IJMPT), Vol. 42, No. 1/2, 2011

Abstract: 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.

Online publication date: Sat, 07-Mar-2015

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