Structure and dynamics of liquid Fe at high pressure and temperature. A first principles study*

The static and dynamic properties of bulk liquid Fe at high pressure and temperature conditions have been studied by using first principles molecular dynamics simulations based on the density functional theory. Results are reported for some thermodynamic states resembling those found in the Earth's outer core.
We have evaluated some structural magnitudes such as static structure factors, pair distribution functions and coordination numbers. The static structure factors show an asymmetric second peak which suggests local icosahedral order in the liquid.
Several dynamical properties have been calculated, such as velocity autocorrelation function, dynamic structure factors, longitudinal and transverse current spectral functions. The dispersion relations of longitudinal and transverse excitations reveal two branches of transverse collective modes.
Results are also reported for some transport coefficients, namely, self-diffusion and shear viscosity.