Title: Molecular dynamics study on the mechanical characteristics of Al-terminated Al/α-Al2O3 interface under tensile loading

Authors: Xin Lai; Lisheng Liu; Hai Mei; Pengcheng Zhai

Addresses: Department of Engineering Structure and Mechanics, Wuhan University of Technology, Wuhan 430070, China. ' Department of Engineering Structure and Mechanics, Wuhan University of Technology, Wuhan 430070, China. ' Department of Engineering Structure and Mechanics, Wuhan University of Technology, Wuhan 430070, China. ' Department of Engineering Structure and Mechanics, Wuhan University of Technology, Wuhan 430070, China

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.

Keywords: molecular dynamics; interface tension; aluminium; aluminum oxide; Al-Al2O3 interface; lattice misfit; lattice mismatch; atomic rearrangement; simulation; metal-ceramic interface; crack nucleation.

DOI: 10.1504/IJMPT.2011.044916

International Journal of Materials and Product Technology, 2011 Vol.42 No.1/2, pp.74 - 86

Published online: 07 Mar 2015 *

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