Theoretical prediction of the elastic properties of body-centered cubic Fe-Ni-Mg alloys under extreme conditions

摘要

Using density functional theory formulated within the framework of the exact muffin-tin orbital method, we investigate the elastic properties of the body-centered cubic Fe _(0.85)Ni _(0.1)Mg _(0.05) alloy in the conditions at the Earth's inner core. We demonstrate that in this system, the chemical stabilization effect of Mg is significantly larger than that of Ni. We show that the elastic properties of Fe _(0.85)Ni _(0.1)Mg _(0.05) are in good agreement with those of the Earth's inner core, as given by seismic observations. We find that the excellent mechanical properties of Fe _(0.85)Ni _(0.1)Mg _(0.05) are primarily due to Mg.