Structure and density of basaltic melts at mantle conditions from first-principles simulations.
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ABSTRACT:
SUBMITTER: Bajgain S
PROVIDER: S-EPMC4633951 | biostudies-literature |
REPOSITORIES: biostudies-literature
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Project description:Although geophysical observations of mantle regions that suggest the presence of partial melt have often been interpreted in light of the properties of basaltic liquids erupted at the surface, the seismic and rheological consequences of partial melting in the upper mantle depend instead on the properties of interstitial basaltic melt at elevated pressure. In particular, basaltic melts and glasses display anomalous mechanical softening upon compression up to several GPa, suggesting that the relevant properties of melt are strongly pressure-dependent. A full understanding of such a softening requires study, under compression, of the atomic structure of primitive small-degree basaltic melts at their formation depth, which has proven to be difficult. Here we report multiNMR spectra for a simplified basaltic glass quenched at pressures up to 5 GPa (corresponding to depths down to ∼150 km). These data allow quantification of short-range structural parameters such as the populations of coordination numbers of Al and Si cations and the cation pairs bonded to oxygen atoms. In the model basaltic glass, the fraction of [5,6]Al is ∼40% at 5 GPa and decreases to ∼3% at 1 atm. The estimated fraction of nonbridging oxygens at 5 GPa is ∼84% of that at ambient pressure. Together with data on variable glass compositions at 1 atm, these results allow us to quantify how such structural changes increase the configurational entropy of melts with increasing density. We explore how configurational entropy can be used to explain the anomalous mechanical softening of basaltic melts and glasses.
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Project description:Studies of ocean island basalts have identified a Prevalent Mantle (PREMA) component as a fundamental feature of mantle geochemical arrays; however, its origin and distribution are highly controversial, including its potential link to plumes sourced in low-shear-wave velocity provinces (LLSVPs) above the core-mantle boundary. In this study, we interrogate the compositional systematics of ~ 3500 Cenozoic oceanic and continental sodic basalts to provide insights into the origin and distribution of PREMA. We find that low-degree basaltic melts with high Nb concentrations located away from deep-mantle plumes have PREMA-like Sr-Nd-Hf isotopic signatures, implying that PREMA is highly fusible and not exclusively associated with LLSVPs. Geochemical modelling and mantle convection simulations indicate that PREMA could have been generated soon after Earth accretion, experiencing only minimal melting or enrichment, and then scattered throughout the upper mantle, rather than being the result of mixing between depleted and enriched mantle components.
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Project description:One key for understanding the stratification in the deep mantle lies in the determination of the density and structure of matter at high pressures, as well as the density contrast between solid and liquid silicate phases. Indeed, the density contrast is the main control on the entrainment or settlement of matter and is of fundamental importance for understanding the past and present dynamic behavior of the deepest part of the Earth's mantle. Here, we adapted the X-ray absorption method to the small dimensions of the diamond anvil cell, enabling density measurements of amorphous materials to unprecedented conditions of pressure. Our density data for MgSiO3 glass up to 127 GPa are considerably higher than those previously derived from Brillouin spectroscopy but validate recent ab initio molecular dynamics simulations. A fourth-order Birch-Murnaghan equation of state reproduces our experimental data over the entire pressure regime of the mantle. At the core-mantle boundary (CMB) pressure, the density of MgSiO3 glass is 5.48 ± 0.18 g/cm(3), which is only 1.6% lower than that of MgSiO3 bridgmanite at 5.57 g/cm(3), i.e., they are the same within the uncertainty. Taking into account the partitioning of iron into the melt, we conclude that melts are denser than the surrounding solid phases in the lowermost mantle and that melts will be trapped above the CMB.
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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.
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Project description:Transport properties like diffusivity and viscosity of melts dictated the evolution of the Earth's early magma oceans. We report the structure, density, diffusivity, electrical conductivity and viscosity of a model basaltic (Ca11Mg7Al8Si22O74) melt from first-principles molecular dynamics calculations at temperatures of 2200 K (0 to 82 GPa) and 3000 K (40-70 GPa). A key finding is that, although the density and coordination numbers around Si and Al increase with pressure, the Si-O and Al-O bonds become more ionic and weaker. The temporal atomic interactions at high pressure are fluxional and fragile, making the atoms more mobile and reversing the trend in transport properties at pressures near 50 GPa. The reversed melt viscosity under lower mantle conditions allows new constraints on the timescales of the early Earth's magma oceans and also provides the first tantalizing explanation for the horizontal deflections of superplumes at ~1000 km below the Earth's surface.
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Project description:The shallow oxidized asthenosphere may contain a small fraction of potassic silicate melts that are enriched in incompatible trace elements and volatiles. Here, to determine the chemical composition of such melt, we analysed fossilized melt inclusions, preserved as multiphase solid inclusions, from an orogenic garnet peridotite in the Bohemian Massif. Garnet-poor (2 vol.%) peridotite preserves inclusions of carbonated potassic silicate melt within Zn-poor chromite (<400 ppm) in the clinopyroxene-free harzburgite assemblage that equilibrated within the hot mantle wedge (Stage 1, > 1180 °C at 3 GPa). The carbonated potassic silicate melt, which has a major element oxide chemical composition of K2O = 5.2 wt.%, CaO = 17 wt.%, MgO = 18 wt.%, CO2 = 22 wt.%, and SiO2 = 20 wt.%, contains extremely high concentrations of large ion lithophile elements, similar to kimberlite melts. Peridotites cooled down to ≅800 °C during Stage 2, resulted in the growth of garnet relatively poor in pyrope content, molar Mg/(Mg + Fe + Ca + Mn), (ca. 67 mol.%). This garnet displays a sinusoidal REE pattern that formed in equilibrium with carbonatitic fluid. Subsequently, subduction of the peridotite resulted in the formation of garnet with a slightly higher pyrope content (70 mol.%) during the Variscan subduction Stage 3 (950 °C, 2.9 GPa). These data suggest the following scenario for the generation of melt in the mantle wedge. Primarily, infiltration of sediment-derived potassic carbonatite melt into the deep mantle wedge resulted in the growth of phlogopite and carbonate/diamond. Formation of volatile-bearing minerals lowered the density and strength of the peridotite. Finally, phlogopite-bearing carbonated peridotite rose as diapirs in the mantle wedge to form carbonated potassic silicate melts at the base of the overriding lithosphere.
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Project description:We present a procedure to determine temperature-dependent thermodynamic properties of crystalline materials from density functional theory molecular dynamics (DFT-MD). Finite temperature properties (structural, thermal, and mechanical properties) of the phases (ground state monoclinic B33, martensitic B19', and austenitic B2) of the shape memory alloy NiTi are investigated. Fluctuation formulas and numerical derivatives are used to evaluate mechanical and thermal properties. A modified version of thermodynamic upsampling is used to enable simulations with lower DFT convergence thresholds. In addition, a thermodynamic integration expression is developed to compute free energies from isobaric DFT-MD simulations that accounts for volume changes. Structural parameters, elastic constants, volume expansion, and specific heats as a function of temperature are evaluated. Phase transitions between B2 and B19' and between B19' and B33 are characterized according to their thermal energy, entropy, and free energy differences as well as their latent heats. Anharmonic effects are shown to play a large role in both stabilizing the austenite B2 phase as well as suppressing the martensitic phase transition. The quasiharmonic approximation to the free energy results in large errors in estimating the martensitic transition temperature by neglecting these large anharmonic components.
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