Grundlegende Ansätze zur Modellierung und Simulation von Beschichtungsprozessen am Beispiel von PVD-Kupfer

The technical surface can generally be defined as the interface of a product and its environment. The coating technology is of great importance for expanding the capacity and improving the performance of a product in many industrial applications. A long-term aim is to adapt complex layer-substrate systems faster and better to predefined functions and stresses and strains in use. This thesis is based on a holistic approach in which the choice of the simulation method, the coating process and the layer-substrate-material-system are interdependent and closely linked with the engineering practice. According to this premise, a basis for the engineering of coating processes via Molecular Dynamics was developed in order to allow the specific construction of layer-substrate-systems. The Molecular Dynamics model of the layer growth consists of interaction potentials for the chosen layer-substrate system copper/silicon(111), dynamic equations for the isotherm-isobar ensemble, mesoscopic observables as well as local pressure and temperature boundary conditions. Central elements of this model are the approximate ab initio potentials for the interaction of the different kinds of particles and the mesoscopic observables. The interaction potentials are derived from the Density Functional Theory and the Tight-Binding-Method. The introduction of mesoscopic observables is necessary in order to interpret the Molecular Dynamics on an engineering scale which allows for a comparison of experimentally measurable process parameters and layer properties. Stress is selected as the major observable of layer growth. This parameter determines mechanical properties such as adhesion, hardness and attrition but also electronic properties like the dislocation of band gaps and the magnetic anisotropy. In addition to the interaction potentials the input parameters of the MD model are the layer forming particle flow, the process pressure and the substrate temperature. These deposition parameters were measured via plasma diagnostics (mass spectrometer and energy analyser), quartz crystal micro balance, pressure gauge and thermo couple. In this thesis the start of the copper nucleation on the silicon substrate is examined. The simulation experiments made with five copper atoms in one box at room temperature (296,15 K) show that no nucleus is forming in the early deposition process. In fact, the deposited copper atoms diffuse into the silicon substrate. This effect is analyzed with the develope