Dissolution behavior of particulate graphite in Fe-C melts: a monte carlo simulation study

摘要

A Monte Carlo simulation study has been carried out on the dissolution of a single graphite particle in Fe-C (0-4 wt%) melts in the temperature range 1400℃ to 1600℃. The aim of this study was to investigate the effect of the atomic nature of the interfacial region on the graphite dissolution behavior. Atoms in graphite and the melt were arranged on a rigid graphitic hexagonal lattice and the interactions were assumed to be pair-wise and short ranged. Using canonical ensemble, simulations were carried out as a function of particle size, carbon content of the melt and temperature. Simulation results show that the dissolution of a graphite particle does not take place layer by layer. The C atoms in the basal plane dissolve preferentially from the edges while the atoms on a prismatic plane dissolve all across the particle surface. Iron liquid penetrates deep in the particle and leads to the formation of a broad interfacial region containing high concentrations of both C and Fe. The overall particle dissolution profile as a function of particle size, temperature and C concentration in the melt showed a good agreement with theoretical and experimental results.