Atomic-level simulations of materials properties and processes

Computer simulations using classical interatomic potentials are an efficient tool to study and understand materials properties and to investigate processes of materials modification on the atomic level. In this manner length and time scales can be considered which are often hardly accessible by experiments. In the talk two applications of atomistic simulations are discussed. The focus is on nanoclusters in structural materials for nuclear fission reactors as well as on friction and wear of nanocoatings.
Subjects of the first example are structure, energetics and thermodynamics of coherent nanoclusters in bcc-Fe containing vacancies, Cu and Ni. These precipitates are formed during neutron irradiation of reactor pressure vessel steel and can cause hardening and embrittlement. For clusters up to a size of 200 monomers (i.e. vacancies, Cu or Ni atoms) the most stable configurations at T=0 and the related formation and binding energies are determined by simulated annealing combined with Metropolis Monte Carlo simulations on a rigid lattice and subsequent off-lattice relaxation. In the case of Cu clusters the temperature-dependent free formation and free binding energies are calculated by the Wang-Landau Monte Carlo method using a rigid lattice model.
The second example concerns the study of basic processes of friction and wear in hydrogen-free tetrahedrally coordinated (or diamond-like) amorphous carbon (ta-C) films. These nanocoatings have a great potential to improve the surface properties of materials and components used in car production. First, the structure and the properties of the films determined by the simulations are compared with experimental data. Second, the atomic-level processes occuring during the friction between two ta-C interfaces are discussed. Particular attention is paid to the formation of the tribolayer and to triboreactions.