ABSTRACT
The increase of computing power in recent years has made large scale simulation
with million, or even billion of atoms is possible. Computer simulations using classical
interatomic potentials are an efficient tool to study and understand materials
properties and to investigate processes of materials 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 different applications of atomistic simulations are
considered.
In the first topic the energetics and thermodynamics of the coherent copper
nanoclusters in bcc-Fe are obtained using a combination of on-lattice Monte Carlo
simulations and off-lattice molecular dynamics. These nanoclusters are assumed to
be the main cause of hardening and embrittlement of Cu-bearing reactor pressure
vessel steels since they act as obstacles to dislocation motion within the grains of the
polycrystalline bcc-Fe.
The second topic about the fracture of ferrite steels (structural materials for nuclear
fission reactors) during neutron irradiation in which the interaction between
embedded nanocluster and an edge crack in the framework of linear elastic fracture
mechanics (LEFM), are investigated at nanoscale using molecular static (MS)
simulations.