Properties of iron under Earth's core conditions: Molecular dynamics simulation with an embedded-atom method potential

Using an earlier proposed embedded-atom method potential, we have performed molecular dynamics simulations of the thermodynamic, structural, and diffusional properties of iron under Earth's core conditions (temperatures of up to 5000 K and densities of up to 12.5 g/cm). The results attest to spontaneous crystallization of liquid iron at certain parameters of state. We have derived equations of state for the liquid and solid phases and have calculated their heat capacities at constant pressure and temperature, thermal expansion coefficients, isothermal and adiabatic bulk moduli, and sound velocities under various conditions. In addition, we have calculated the heat of fusion of iron and the change in its molar volume on melting. The results agree with literature data. The self-diffusion coefficient of iron decreases linearly with increasing density, vanishes at the densities corresponding to the liquid-solid phase boundary, and is a roughly linear function of temperature.