FIRST PRINCIPLES SIMULATION OF IRON-BASED INTERMETALLIC ALLOYS

We carry out molecular dynamics simulations of Iron-based alloys using an ab-initio pseudopotential-based method to evaluate forces. Our focus is on glass-forming compounds including up to six different metal and metalloid elements, and calculations are carried out in both the equilibrium and supercooled liquid states. We extract structural information such as pair correlation functions and characteristic atomic clusters and also observe elemental diffusivities