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

This paper describes a strategy to simulate radiation damage in FeCralloys wherein magnetism introduces an anomaly in the heat of formation of the solid solution. This has implications for the precipitation of excess chromium in the alpha' phase in the presence of hetero-geneities. These complexities pose many challenges for atomistic (empirical) methods. To address such issues the authors have developed a modified many body potential by rigorously fitting thermodynamic properties including free energy. Multi-million atom displacement Monte Carlo simulations in the transmutation ensemble, using the new potential, predict that thermodynamically grain boundaries, dislocations, and free surfaces are not preferential sites for alpha' precipitation.