Atomistic and First Principles Simulation of Fe/Fe3Al8 System

The 3^rd generation advanced high strength steels (AHSSs) have drawn significant attention due to their potential applications in lightweighting vehicles for improved fuel efficiency. Galvanizing of AHSSs could be challenging as a result of increased compositions of the strengthening elements such as Mn and Si. To model the complex metallurgical reactions during galvanizing in which an inhibition layer is formed, the structure of the inhibition layer, which has long been believed as Fe2Al5, and the interfacial energies between a steel substrate and the inhibition layer are needed. Recent experiments showed the structure of the inhibition layer should be Fe3Al8. In this work, we use atomistic and first principles simulations to study the energetics of Fe/Fe3Al8 system. Heat of formation of Fe2Al5 and Fe3Al8, and interfacial energies between Fe and Fe3Al8 are calculated. The results provide a better understanding on interfacial reactions during galvanizing.