Molecular dynamics simulations of the mechanical behavior of alumina coated aluminum nanowires under tension and compression

For materials with high oxygen affinity, oxide layers will significantly change the material properties. This is of particular importance for aluminum nanowires which have many applications because of their ultrahigh strengths. Recent studies show that thin amorphous oxide shell layers on aluminum surfaces significantly change the responses of the material. However, the relations between the thickness of the oxidized layer, the strain rate and the mechanical response of nanowires to compression and tension have not been investigated intensively. In this study, we use a ReaxFF potential to analyze the influences of oxide shell layers on the material responses of the nanowires under uniaxial tension and compression at different strain rates. The Al-O interface leads to an increased defect nucleation rate at the oxide interface preventing localized deformation. During tension, we observe a reorganization of the structure of the oxide layer leading to bond healing and preventing fracture. While ductility is increasing with coating thickness during tension, the thickness of the coating is less decisive during compression. Alumina coatings increase the ductility of aluminum nanowires by reorganization of the Al-O layer and stabilization of bonds.