Grain boundary diffusion of ferropericlase: Implications for the
core-mantle interaction
Abstract
Geophysical observations indicate that iron enrichment of various
spatial scales may be present in the lowermost mantle. Various
mechanisms have been proposed to explain the process of iron
infiltration from the core to the mantle, though each with its own
inherent limitations. Grain boundary (GB) diffusion significantly
outpaces bulk diffusion within crystal interiors, and may facilitate
iron transport across the core-mantle boundary (CMB). In this study, we
investigate diffusion in two symmetric tilt GBs in ferropericlase using
large-scale molecular dynamics simulations. The GB diffusivities of Mg
and O of periclase as well as their temperature dependence agree well
with previous studies. In addition, we study the GB diffusion of Fe in
(Mg,Fe)O GBs for the first time. The results suggest that GB diffusion
of Fe is likely to be sluggish near the CMB, and thus may not be an
effective mechanism to transport iron from the core to the mantle.