Fig. 1: Comparisons of experimental and theoretical results under 0–2.5 GPa.
From: Grain boundary diffusion cannot explain the W isotope heterogeneities of the deep mantle
a Diffusivities of siderophile elements along (Mg0.9Fe0.1)O grain boundaries (blue) and in supercooled (Mg0.2Fe0.8)O liquid (green) obtained from molecular dynamics simulations under 2.5 GPa and 1873 K compared with previous experimental results (HW200722) of grain boundary diffusivity in MgO under the same condition. b Diffusivities of W in different systems obtained from molecular dynamics simulations compared with experimental diffusivities in MgO grain boundaries (HW200722), basaltic melt (J200633), and granitoid melt (HPG8 + 20 wt% Na2O, M199932) under 0–2.5 GPa and 1873 K. The compositions of the simulated systems were made consistent with those of the experimental samples. The molecular dynamics simulations of the grain boundary systems and liquids were performed using machine learning potentials and ab initio calculations, respectively. Error bars indicate the standard deviations across different simulation runs. Source data are provided as a Source Data file.
