Novel Atomic Level Investigations of High Temperature Surface Thermodynamics of molten steel
The overall goal of this project is to advance the fundamental understanding of impurity reactions in high temperature steelmaking, and to open novel avenues for atomic level process control and scientific discoveries in the field.
An in-depth atomic-level investigation will be carried out on the surface/sub-surface region of molten steel (Fe-C-S system; 1550-1650 C); key aspects of surface bonding network, atomic concentration profiles, the influence of surface-active elements, surface thermodynamics, pathways and mechanisms for surface reactions will be determined. Reliable atomistic descriptions of liquid surfaces as well as interfacial regions will be achieved for the first time using computer simulations and high temperature experimentation.
Image Description: Temperature-energy phase diagram of a canonical ensemble of bcc iron atoms with fixed walls where (a) the Hamiltonian includes only nearest neighbour interactions and (b) next nearest neighbour interactions are also considered in the Hamiltonian.