Interfacial bonding of CuZr metallic glass via oxide: A molecular dynamics study

•The oxidation kinetics follows the inverse logarithm law in the early stage.•About 1 at. % of oxygen is beneficial to the stabilization of MG short-range ordering.•Oxidative stress leads to the increase of oxide-glass interface roughness.•The ductility of the oxide-bonded MG is increased while the strength is reduced. A layer of oxygen is introduced into a Cu64Zr36 MG to achieve interfacial bonding. The oxidation kinetics, diffusion behavior, local structure, and mechanical performance of the oxide-bonded MG were investigated via molecular dynamics simulations. The growth of the oxide layer follows the inverse-logarithmic law, indicating that this process is controlled by the ionic drift through the oxide in response to electric fields. The introduction of oxygen atoms seriously deteriorates the short-range ordering of MG by suppressing the formation of icosahedral clusters. Uniaxial tensile tests indicate that the oxide-bonded MG has favorable ductility, while its ultimate tensile strength is reduced.