Simulation of radiation damage in Fe and Fe-Cr

Sammanfattning: Steel is an important structural material in nuclear reactors used for example in pressure vessels and fast reactor cladding. In reactor environments it has been observed that ferritic steels are more resistant to swelling than the austenitic steels typically used. Much effort has been put into developing basic models of FeCr alloys which can serve as model alloys for describing ferritic steels. As a result, a number of interatomic potentials for Fe and FeCr alloys exist today. For the work in this thesis, basic material properties coming from experiments or ab initio calculations were used to fit interatomic potentials for Fe, Cr and FeCr implementing both the embedded atom method and the Finnis-Sinclair formalisms. The potentials were then validated by molecular dynamic calculations of material properties such as defect formation energies, migration energies and thermal expansion. Further studies of potential performance were carried out in simulations of radiation damage cascades and thermal aging. The influence of the interatomic potential on the primary defect state in materials under irradiation was analyzed in a study comparing results obtained using four different potentials. The objective of the study was to find correlations between potential properties and the primary damage state produced in simulations of displacement cascades. The defect evolution and clustering during different cascade stages were also investigated to try to gain a better understanding of these processes.