Mechanical properties of hcp Fe at high pressures and temperatures from large-scale molecular dynamics simulations

We study the elastic behavior of hexagonal close-packed (hcp) Fe at the high temperature and pressure conditions of the Earth Core, using an embedded-atom method interatomic potential adjusted to those conditions. We calculate diffusivity, elastic constants, density, bulk modulus, shear modulus, and sound velocities vs temperature. We obtain reasonable agreement with ab initio simulations and with other empirical potential simulations. Our densities and shear modulus are slightly higher than those in the preliminary reference earth model for the core. Phase stability is discussed in terms of the Born criteria and free energies, finding that hcp is mechanically stable and that the free energy difference between hcp and body-centered cubic (bcc) is very small compared to the thermal energy. We compare our simulated shear modulus G to several analytical models, obtaining excellent agreement with the Atom in Jelium model by Swift and co-workers. Assuming that the yield strength Y is equal to the shear modulus G, Y=G/30, we find reasonable agreement with a recent parametrization of the Steinberg–Guinan model. These results can lead to future large-scale, multi-million simulations of Fe under core conditions for samples with microstructure like grain boundaries and twins, which might be present under those conditions.