In this work atomistic kinetic Monte Carlo is applied to simulate thermal ageing of binary Fe-Cr alloys, where a description of the atomic interactions is provided by semi-empirical interatomic potentials, fitted to density functional theory data. We performed our studies varying the Cr content in the range of 12-21 at.% Cr in the temperature range 600-900K. The evolution of the phase separation process is characterised in terms of density and mean size of the formed precipitates, allowing for the estimation of the critical size for stable precipitates. The obtained results are compared with experimental works.
|Title of host publication||Tackling Materials Complexities via Computational Science|
|Place of Publication||Tallahassee, Florida, United States|
|State||Published - 27 Oct 2008|
|Event||Fourth International Conference on Multiscale Materials Modeling - The Department of Scientific Computing, Florida State University, Tallahassee, Florida|
Duration: 27 Oct 2008 → 31 Oct 2008
|Conference||Fourth International Conference on Multiscale Materials Modeling|
|Period||2008-10-27 → 2008-10-31|