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Structure and density of basaltic melts at mantle conditions from first-principles simulations.

ABSTRACT: The origin and stability of deep-mantle melts, and the magmatic processes at different times of Earth's history are controlled by the physical properties of constituent silicate liquids. Here we report density functional theory-based simulations of model basalt, hydrous model basalt and near-MORB to assess the effects of iron and water on the melt structure and density, respectively. Our results suggest that as pressure increases, all types of coordination between major cations and anions strongly increase, and the water speciation changes from isolated species to extended forms. These structural changes are responsible for rapid initial melt densification on compression thereby making these basaltic melts possibly buoyantly stable at one or more depths. Our finding that the melt-water system is ideal (nearly zero volume of mixing) and miscible (negative enthalpy of mixing) over most of the mantle conditions strengthens the idea of potential water enrichment of deep-mantle melts and early magma ocean.

SUBMITTER: Bajgain S

PROVIDER: S-EPMC4633951 | biostudies-literature | 2015 Oct

REPOSITORIES: biostudies-literature

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Structure and density of basaltic melts at mantle conditions from first-principles simulations.

Bajgain Suraj S Ghosh Dipta B DB Karki Bijaya B BB

Nature communications 20151009

The origin and stability of deep-mantle melts, and the magmatic processes at different times of Earth's history are controlled by the physical properties of constituent silicate liquids. Here we report density functional theory-based simulations of model basalt, hydrous model basalt and near-MORB to assess the effects of iron and water on the melt structure and density, respectively. Our results suggest that as pressure increases, all types of coordination between major cations and anions strong ...[more]

PMID: 26450568

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Project description:Water (H2O) as one of the most abundant fluids present in Earth plays crucial role in the generation and transport of magmas in the interior. Though hydrous silicate melts have been studied extensively, the experimental data are confined to relatively low pressures and the computational results are still rare. Moreover, these studies imply large differences in the way water influences the physical properties of silicate magmas, such as density and electrical conductivity. Here, we investigate the equation of state, speciation, and transport properties of water dissolved in Mg1-xFexSiO3 and Mg2(1-x)Fe2xSiO4 melts (for x = 0 and 0.25) as well as in its bulk (pure) fluid state over the entire mantle pressure regime at 2000-4000 K using first-principles molecular dynamics. The simulation results allow us to constrain the partial molar volume of the water component in melts along with the molar volume of pure water. The predicted volume of silicate melt + water solution is negative at low pressures and becomes almost zero above 15 GPa. Consequently, the hydrous component tends to lower the melt density to similar extent over much of the mantle pressure regime irrespective of composition. Our results also show that hydrogen diffuses fast in silicate melts and enhances the melt electrical conductivity in a way that differs from electrical conduction in the bulk water. The speciation of the water component varies considerably from the bulk water structure as well. Water is dissolved in melts mostly as hydroxyls at low pressure and as -O-H-O-, -O-H-O-H- and other extended species with increasing pressure. On the other hand, the pure water behaves as a molecular fluid below 15 GPa, gradually becoming a dissociated fluid with further compression. On the basis of modeled density and conductivity results, we suggest that partial melts containing a few percent of water may be gravitationally trapped both above and below the upper mantle-transition region. Moreover, such hydrous melts can give rise to detectable electrical conductance by means of electromagnetic sounding observations.

Dataset Information

Structure and density of basaltic melts at mantle conditions from first-principles simulations.

Publications

Structure and density of basaltic melts at mantle conditions from first-principles simulations.

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