Molecular dynamics simulation of carbon effect on the thermal physical properties of the molten iron

Abstract

In this paper, the effect of the carbon on the thermal physical parameters of the molten iron at 1 500 K–2 500 K is studied using a molecular dynamics method based on the hybrid inter-atomic potentials. Results show that density of molten iron decreases linearly in accordance with the carbon or temperature rise, and such correlation is derived using a least square method. The viscosity of molten iron is also indicated to decrease with the temperature increase. In addition, the self-diffusion coefficient of molten iron is reducing with the carbon content rise. While the overall phonon thermal conductivity decreases along with the carbon content increase, the process appears to be fluctuating significantly.