Abstract
The understanding of adhesive and mechanical properties of ceramic-metal interfaces at the microscopic scale is essential to develop innovative nanostructure coating technology. We performed first-principles calculations of alumina(0001)-copper interfaces, which are typical ceramic-metal systems frequently observed in various applications. We use first-principles molecular-dynamics method based on the density-functional theory. We obtained stable configurations of Al-terminated and O-terminated interfaces, which were compared with recent HRTEM observations. We examined the mechanical properties of each interface through ab initio tensile tests according to natural behavior of electrons. We also performed rigid-type cleavage tests for selected interlayers, which can clarify local mechanical properties and contribute to the direct development of effective interlayer or interatomic potentials for classical molecular dynamics or multiscale simulations of practical interfaces.
