Diffusion and viscosity of Mg2SiO4 liquid at high pressure from first-principles simulations

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We investigate two key transport properties, self-diffusion and viscosity, of Mg SiO liquid as a function of temperature and pressure using density functional theory-based molecular dynamics method. Liquid dynamics in a 224-atom supercell was captured in equilibrium simulations of relatively long durations (50-300ps) to obtain an acceptable convergence. Our results show that Mg and Si are, respectively, the most and least mobile species at most conditions studied and all diffusivities become similar at high pressure. With increasing temperature from 2200 to 6000K at ambient pressure, the self-diffusivities increase by factors of 25 (Mg), 80 (Si) and 65 (O), and the viscosity decreases by a factor of 30. The predicted temperature variations of all transport coefficients closely follow the Arrhenian law. However, their pressure variations show a significant non-Arrhenian behavior and also are sensitive to temperature. At 3000K, the diffusivity (viscosity) decreases (increases) by more than one order of magnitude between 0 and 50GPa with their activation volumes increasing on compression. Over the entire mantle pressure range, the variations at 4000K are of two orders of magnitude with nearly constant activation volumes whereas the variations at 6000K are within one order of magnitude with decreasing activation volumes. The predicted complex dynamical behavior of Mg SiO liquid can be associated with the structural changes occurring on compression. We also estimate the diffusivity and viscosity profiles along a magma ocean isentrope, which suggest that the melt transport properties vary modestly over the relevant magma ocean depth ranges. © 2011 Elsevier Ltd. 2 4 2 4

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Geochimica et Cosmochimica Acta

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