Precipitation in α $\alpha$ -Fe based Fe-Cu-Ni-Mn-alloys: behaviour of Ni and Mn modelled by ab initio and kinetic Monte Carlo simulations

• DOI: 10.1007/s00339-013-7850-9
• Publication Date: 2013-08-01T05:17:21Z
• Authors: Stephen Hocker; Peter Binkele; Siegfried Schmauder
• Keywords: Kinetic Monte Carlo; Lattice constant

A kinetic Monte Carlo approach is used to study the behaviour of Ni and Mn solutes in $\alpha$ -Fe containing Cu, Ni and Mn foreign atoms. The simulation method is based on a vacancy diffusion model. Regarding precipitation, the crucial parameters of this method are the mixing energies of all contained elements. These are determined using ab initio calculations taking into account temperature by varying the lattice constant. It is found that the behaviour of Ni and Mn solutes which can form NiMn-precipitates, NiMn-shells around Cu precipitates or stay in solution changes significantly with small changes in the mixing energies.