The effect of nickel on the properties of iron at the conditions of Earth's inner core: Ab initio calculations of seismic wave velocities of Fe-Ni alloys

摘要

We have performed athermal periodic plane-wave density functional calculations within the generalised gradient approximation on the bcc, fcc and hcp structures of Fe_(1-X)Ni_X alloys (X=0, 0.0625, 0.125, 0.25, and 1) in order to obtain their relative stability and elastic properties at 360GPa and 0K. For the hcp structure, using ab initio molecular dynamics, we have also calculated the elastic properties and wave velocities for X=0, 0.0625, and 0.125, at 360GPa and 5500K, with further calculations for X=0, and 0.125 at 360GPa and 2000K. At 0K, the hcp structure is the most stable for X=0, 0.0625, 0.125, and 0.25, with the fcc structure becoming the most stable above X~0.45; the bcc structure is not the most stable phase for any composition. At 0K, compressional and shear wave velocities are structure dependent; in the case of fcc the velocities are very similar to pure Fe, but for the hcp structure the addition of Ni strongly reduces V_S. Ni also reduced velocities in fcc iron, but to a lesser extent. However, at 5500K and 360GPa, Ni has little effect on the wave velocities of the hcp structure, which remain similar to those of pure iron throughout the range of compositions studied and, in the case of V_S, >30% greater than that from seismological models. The effect of temperature on Fe-Ni alloys is, therefore, very significant, indicating that conclusions based on the extrapolation of results obtained at much lower temperatures must be treated with great caution. The significance of temperature is confirmed by the additional simulation at 2000K for X=0, and 0.125 which reveals a remarkably linear temperature dependence of the change in V_S relative to that of pure iron. At 0K, the maximum anisotropy in V_P is found to be only very weakly dependent on nickel content, but dependent on structure, being ~15% for fcc and ~8% for hcp. For the hcp structure at 2000 and 5500K, the maximum anisotropy in V_P is also ~8% and almost independent of the Ni content. We conclude that Ni can safely be ignored when considering its effect on the seismic properties of hcp-Fe under core pressures and temperatures and that the negligible effect of nickel on the physical properties of iron in the core arises not because of the chemical similarities between iron and nickel, but because of the high temperature of the system.