Molecular dynamics simulation of thermal physical properties of molten iron

Physical properties of molten iron at 1500-2500 K, which are poorly understood at high temperature and in undercool state, are calculated based on the molecular dynamics method in this paper. The model of molten iron is developed by LAMMPS. The embedded atom method potential is applied to calculate the interaction between iron atoms. The system is heated to 2500 K, then cooled to the target temperature to obtain the molten iron. Different physical properties of molten iron between 1500 K and 2500 K, including the density, the viscosity, the specific heat capacity and the self-diffusion coefficient, are calculated using the proposed model. The accuracy of the method is validated by comparing the numerical results with the available data in the literature. It is found that almost all the physical properties of molten iron at 1500-2500 K can be accurately calculated with the molecular dynamics method. However, owing to the fact that the specific heat of liquid metal is sensitive to the potential function, the numerical deviation of the specific heat is larger. (C) 2017 Published by Elsevier Ltd.