Self-diffusion coefficient and sound velocity of Fe-Ni-O fluid: implications for the stratification of Earth’s outer core

It is experimentally reported that the stratified layer atop Earth’s outer core is hundreds of kilometers thick with a maximum sound velocity reduction of 0.3% relative to the preliminary reference Earth model. However, why the sound velocity atop the outer core is reduced remains theoretically unclear. In this paper, the Ni and vital light O in the outer core were both considered to have implications for the stratification of Earth’s core, including the stratification thickness and the sound velocity profile. Ab initio molecular dynamics simulations were performed on the Fe-Ni-O fluid under the conditions of Earth’s outer core, and the self-diffusion coefficients and ion-ion dynamic structure factors were calculated. The self-diffusion coefficient of O is (19.56±0.83)×10-9 m2s-1 at the core-mantle boundary. Combining the diffusion equation with the time evolution of the O self-diffusion coefficient, the calculated stratification thickness at present is 194.7 km. The calculated ion-ion dynamic structural factors indicate that the sound velocity in the outmost outer core near the stratified layer is 7.86 km/s. These results show that Fe-Ni-O is a possible composition of the stratified layer atop the outer core featuring an appropriate thickness and a reduced sound velocity, thereby shedding light on the dynamic behavior of Earth’s core.