Computational modeling of alloys at the atomic scale: from ab initio and thermodynamics to radiation-induced heterogeneous precipitation

We describe the path we are following in the development of a computational approach to simulate radiation damage in FeCr ferritic steels. In these alloys magnetism introduces an anomaly in the heat of formation of the solid solution that has implications on the way excess Cr precipitates in the {alpha}{prime} phase in presence of heterogeneities. These complexities represent a challenge for atomistic (empirical) approaches that we address: (i) by proposing a modified many body potential, (ii) by using a thermodynamic package that determines free energy and phase diagrams, and (iii) by using a displacement Monte Carlo code in the transmutation ensemble that can deal with millions of atoms in parallel computational environments. This approach predicts that grain boundaries, dislocations and free surfaces are not preferential sites for precipitation of {alpha}{prime}