Effect of oxidation on mechanical properties of copper nanowire: A ReaxFF (reactive force field) molecular dynamics study

Nanostructures with high surface area to volume ratio, such as oxidized and coated Cu nanowires (NWs), exhibit unique mechanical properties due to their size and surface effects. Understanding the complex oxidation process of Cu NWs at nanoscale and quantifying its resulting effects on mechanical behavior and properties are significantly essential for effective usage of Cu NW devices in a wide range of applications in nanoelectronics. Here, we perform molecular dynamics simulations using ReaxFF (reactive force field) to investigate the oxidation process and mechanisms of [001]-oriented cylindrical Cu NWs and its contribution on the mechanical deformation behavior and material properties as a function of NW sizes. The relatively thin oxide CuxOy layer is formed on the surface of Cu NWs in an O2 environment, creating a core/shell (Cu/CuxOy) NW structure that played a key role in governing the overall tensile mechanical deformation behavior and properties of Cu NW. The formation of oxide layer effects, including the resulting interface and defects, leads to a reduction in the initial dislocation nucleation barrier, which facilitates the onset of plasticity and stress relaxation, ultimately resulting in a negative impact on the tensile strength, Young's modulus, yield stress and strain, and flow stress when compared to pristine counterparts. It is worth noting that the tensile mechanical response and properties of the Cu NWs are highly dependent on the pre-existing oxide shell layer associated with the size of NW, determining the overall mechanical performance and properties of Cu NWs.