Molecular dynamics simulations of interface structure and deformation mechanisms in metal/ceramic composites under tension

The role of interfaces on plastic deformation of metal/ceramic composites is multifaceted, which is due to the fact that interfaces can emit, hinder, annihilate or store dislocations. In this work, molecular dynamics simulation was employed to investigate the interfacial structure and deformation mechanism of the coherent and semi-coherent Al/MgO(110) configurations under uniaxial tensile loading. In particular, rectangular mismatch dislocation networks were observed at the interface of a semi-coherent Al/MgO(110) configuration after relaxation, which were due to the difference in lattice constants between the constituent phases. Besides, the strain concentration at the dislocation nodes was found, being conducive to the emission of misfit dislocations into the Al matrix. Moreover, unlike the coherent configuration, the elastic zone in the stress-strain curve of the semi-coherent Al/MgO(110) configuration was relatively narrow and had two yield points. The first yield point was attributed to the nucleation of misfit dislocations from the interface dislocation nodes, whereas the second one was ascribed to the nucleation of lattice dislocations in the Al matrix. Finally, the failure stress of the semi-coherent configuration was less than that of the coherent system.