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We examine the possible extent of melting in rock-iron super-earths, focusing on those in the habitable zone. We consider the energetics of accretion and core formation, the timescale of cooling and its dependence on viscosity and partial melting, thermal regulation via the temperature dependence of viscosity, and the melting curves of rock and iron components at the ultra-high pressures characteristic of super-earths. We find that the efficiency of kinetic energy deposition during accretion increases with planetary mass; considering the likely role of giant impacts and core formation, we find that super-earths probably complete their accretionary phase in an entirely molten state. Considerations of thermal regulation lead us to propose model temperature profiles of super-earths that are controlled by silicate melting. We estimate melting curves of iron and rock components up to the extreme pressures characteristic of super-earth interiors based on existing experimental and ab initio results and scaling laws. We construct super-earth thermal models by solving the equations of mass conservation and hydrostatic equilibrium, together with equations of state of rock and iron components. We set the potential temperature at the core-mantle boundary and at the surface to the local silicate melting temperature. We find that ancient (~4 Gyr) super-earths may be partially molten at the top and bottom of their mantles, and that mantle convection is sufficiently vigorous to sustain dynamo action over the whole range of super-earth masses. [ABSTRACT FROM AUTHOR]

Phase transitions play an important role for the style of mantle convection. While observations and theory agree that a substantial fraction of subducted slabs and rising plumes can move through the whole mantle at present day conditions, this behaviour may have been different throughout Earth's history. Higher temperatures, such as in the early Earth, cause different phase transitions to be dominant, and also reduce mantle viscosity, favouring a more layered style of convection induced by phase transitions. A period of layered mantle convection in Earth's past would have significant implications for the secular evolution of the mantle temperature and the mixing of mantle heterogeneities. The transition from layered to whole mantle convection could lead to a period of mantle avalanches associated with a dramatic increase in magmatic activity. Consequently, it is important to accurately model the influence of phase transitions on mantle convection. However, existing numerical methods generally preclude modelling phase transitions that are only present in a particular range of pressures, temperatures or compositions, and they impose an artificial lower limit on the thickness of phase transitions. To overcome these limitations, we have developed a new numerical method that solves the energy equation for entropy instead of temperature. This technique allows for robust coupling between thermodynamic and geodynamic models and makes it possible to model realistically sharp phase transitions with a wide range of properties and dynamic effects on mantle processes. We demonstrate the utility of our method by applying it in regional and global convection models, investigating the effect of individual phase transitions in the Earth's mantle with regard to their potential for layering flow. We find that the thickness of the phase transition has a bigger influence on the style of convection than previously thought: with all other parameters being the same, a thin phase transition can induce fully layered convection where a broad phase transition would lead to whole-mantle convection. Our application of the method to convection in the early Earth illustrates that endothermic phase transitions may have induced layering for higher mantle temperatures in the Earth's past. [ABSTRACT FROM AUTHOR]

Water has been stored in the Martian mantle since its formation, primarily in nominally anhydrous minerals. The short-lived early hydrosphere and intermittently flowing water on the Martian surface may have been supplied and replenished by magmatic degassing of water from the mantle. Estimating the water storage capacity of the solid Martian mantle places important constraints on its water inventory and helps elucidate the sources, sinks, and temporal variations of water on Mars. In this study, we applied a bootstrap aggregation method to investigate the effects of iron on water storage capacities in olivine, wadsleyite, and ringwoodite, based on high-pressure experimental data compiled from the literature, and we provided a quantitative estimate of the upper bound of the bulk water storage capacity in the FeO-rich solid Martian mantle. Along a series of areotherms at different mantle potential temperatures (T p), we estimated a water storage capacity equal to 9.0 −2.2 +2.8 km Global Equivalent Layer (GEL) for the present-day Martian mantle at T p = 1600 K and 4.9 −1.5 +1.7 km GEL for the initial Martian mantle at T p = 1900 K. The water storage capacity of the Martian mantle increases with secular cooling through time, but due to the lack of an efficient water recycling mechanism on Mars, its actual mantle water content may be significantly lower than its water storage capacity today. • We present depth-dependent water storage capacity profiles for the solid Martian mantle. • The bulk H 2 O storage capacity of the present-day Martian mantle is ~9 km GEL. • The bulk H 2 O storage capacity of the initial Martian mantle was ~5 km GEL. [ABSTRACT FROM AUTHOR]

Abstract: Knowledge of the multi-component thermodynamics and phase equilibria of silicate melts in Earth''s deep interior are key to understanding the thermal and chemical evolution of the planet, yet the melting phase diagram of the lower mantle remains poorly constrained, with large uncertainties in both eutectic composition and temperature. We use results from first-principles molecular dynamics of nine compositions along the MgO–SiO2 binary to investigate the compositional dependence of liquid state thermodynamics, applying our results to describe incongruent melting for the system at deep lower mantle pressures. Our phase diagram is bi-eutectic throughout the lower mantle, with no liquid immiscibility. Accounting for solid–liquid partitioning of Fe, we find partial melts of basaltic and peridotitic lithologies to be gravitationally stable at the core–mantle boundary, while liquidus density contrasts predict that perovskite will sink and periclase will float in a crystallizing pyrolytic magma ocean. [Copyright &y& Elsevier]

Abstract: First-principles calculations in the MgSiO3–Al2O3 system predict that MgSiO3–perovskite dissolves about 15 mol% Al2O3 at the top of the lower mantle, limited by coexistence with Al-rich ilmenite (corundum). The solubility increases with pressure so that the lower mantle is likely undersaturated in alumina in all but the coldest parts of the uppermost lower mantle. The akimotoite–corundum solid solution is highly non-ideal with a symmetric regular solution parameter W =66 kJ/mol per formula unit at the top of the lower mantle. The critical temperature for exsolution of ilmenite is predicted to be 2000 K. The MgSiO3 solution is also significantly non-ideal; assuming only Tschermak substitutions, the value of W =12 kJ/mol per formula unit. Total energy calculations over a range of compositions and several configurations for each composition are based on density functional theory in the local density approximation. We find that the entropy of solution of both structures is nearly ideal on the basis of random sampling of simulations using semi-empirical interatomic potentials. Results also confirm previous experimental and computational results showing that aluminum has little effect on the elasticity of MgSiO3 perovskite. [Copyright &y& Elsevier]

The Hawaiian-Emperor seamount chain that includes the Hawaiian volcanoes was created by the Hawaiian mantle plume. Although the mantle plume hypothesis predicts an oceanic plateau produced by massive decompression melting during the initiation stage of the Hawaiian hot spot, the fate of this plateau is unclear. We discovered a megameter-scale portion of thickened oceanic crust in the uppermost lower mantle west of the Sea of Okhotsk by stacking seismic waveforms of SS precursors. We propose that this thick crust represents a major part of the oceanic plateau that was created by the Hawaiian plume head ~100 million years ago and subducted 20 million to 30 million years ago. Our discovery provides temporal and spatial clues of the early history of the Hawaiian plume for future plate reconstructions. [ABSTRACT FROM AUTHOR]

Several theoretical studies indicate that a substantial fraction of the measured seismic anisotropy could be interpreted as extrinsic anisotropy associated with compositional layering in rocks, reducing the significance of strain‐induced intrinsic anisotropy. Here we quantify the potential contribution of grain‐scale and rock‐scale compositional anisotropy to the observations by (i) combining effective medium theories with realistic estimates of mineral isotropic elastic properties and (ii) measuring velocities of synthetic seismic waves propagating through modeled strain‐induced microstructures. It is shown that for typical mantle and oceanic crust subsolidus compositions, rock‐scale compositional layering does not generate any substantial extrinsic anisotropy (<1%) because of the limited contrast in isotropic elastic moduli among different rocks. Quasi‐laminated structures observed in subducting slabs using P and S wave scattering are often invoked as a source of extrinsic anisotropy, but our calculations show that they only generate minor seismic anisotropy (<0.1–0.2% of Vp and Vs radial anisotropy). More generally, rock‐scale compositional layering, when present, cannot be detected with seismic anisotropy studies but mainly with wave scattering. In contrast, when grain‐scale layering is present, significant extrinsic anisotropy could exist in vertically limited levels of the mantle such as in a mid‐ocean ridge basalt‐rich lower transition zone or in the uppermost lower mantle where foliated basalts and pyrolites display up to 2–3% Vp and 3–6% Vs radial anisotropy. Thus, seismic anisotropy observed around the 660‐km discontinuity could be possibly related to grain‐scale shape‐preferred orientation. Extrinsic anisotropy can form also in a compositionally homogeneous mantle, where velocity variations associated with major phase transitions can generate up to 1% of positive radial anisotropy. Key Points: Rock‐scale layering in the Earth's mantle produces negligible extrinsic anisotropyRock‐scale layering cannot be detected with seismic anisotropy but mainly with seismic wave scatteringGrain‐scale layering can generate substantial extrinsic anisotropy around the transition zone [ABSTRACT FROM AUTHOR]

We employ a new thermodynamic method for self-consistent computation of compositional and thermal effects on phase transition depths, density, and seismic velocities. Using these profiles, we compare theoretical and observed differential traveltimes between P410s and P (T410) and between P600s and P410s (T660-410) that are affected only by seismic structure in the upper mantle. The anticorrelation between T410 and T660-410 suggests that variations in T410 and T660-410 of ∼8 s are due to lateral temperature variations in the upper mantle transition zone of ∼400 K. If the mantle is a mechanical mixture of basaltic and harzburgitic components, our traveltime data suggest that the mantle has an average temperature of 1600 ± 50 K, in agreement with temperature estimates from magma compositions of mid-ocean ridge basalts. We infer a 100 K hotter mantle if we assume the mantle to have a homogeneous pyrolitic composition. The transition-zone temperature beneath hotspots and within subduction zones is relatively high and low, respectively. However, the largest variability in T410 and T660-410 is recorded by global stations far from subduction zones and hotspots. This indicates that the 400 K variation in upper mantle temperature is complicated by tilted upwellings, slab flattening and accumulation, ancient subduction, and processes unrelated to present-day subduction and plume ascent. [ABSTRACT FROM AUTHOR]

The upper boundary of the mantle transition zone, known as the "410-km discontinuity", is attributed to the phase transformation of the mineral olivine (α) to wadsleyite (β olivine). Here we present observations of triplicated P-waves from dense seismic arrays that constrain the structure of the subducting Pacific slab near the 410-km discontinuity beneath the northern Sea of Japan. Our analysis of P-wave travel times and waveforms at periods as short as 2 s indicates the presence of an ultra-low-velocity layer within the cold slab, with a P-wave velocity that is at least ≈20% lower than in the ambient mantle and an apparent thickness of ≈20 km along the wave path. This ultra-low-velocity layer could contain unstable material (e.g., poirierite) with reduced grain size where diffusionless transformations are favored., Competing Interests: Competing interestsAll authors declare no competing interests., (© The Author(s) 2023.)

The discovery of more than 4500 extrasolar planets has created a need for modeling their interior structure and dynamics. Given the prominence of iron in planetary interiors, we require accurate and precise physical properties at extreme pressure and temperature. A first-order property of iron is its melting point, which is still debated for the conditions of Earth’s interior. We used high-energy lasers at the National Ignition Facility and in situ x-ray diffraction to determine the melting point of iron up to 1000 gigapascals, three times the pressure of Earth’s inner core. We used this melting curve to determine the length of dynamo action during core solidification to the hexagonal close-packed (hcp) structure. We find that terrestrial exoplanets with four to six times Earth’s mass have the longest dynamos, which provide important shielding against cosmic radiation.

The impact of the inner structure and thermal history of planets on their observable features, such as luminosity or magnetic field, crucially depends on the poorly known heat and charge transport properties of their internal layers. The thermal and electric conductivities of different phases of water (liquid, solid, and super-ionic) occurring in the interior of ice giant planets, such as Uranus or Neptune, are evaluated from equilibrium ab initio molecular dynamics, leveraging recent progresses in the theory and data analysis of transport in extended systems. The implications of our findings on the evolution models of the ice giants are briefly discussed.

The Earth's magnetic field has operated for at least 3.4 billion years, yet how the ancient field was produced is still unknown. The core in the early Earth was surrounded by a molten silicate layer, a basal magma ocean that may have survived for more than one billion years. Here we use density functional theory-based molecular dynamics simulations to predict the electrical conductivity of silicate liquid at the conditions of the basal magma ocean: 100-140 GPa, and 4000-6000 K. We find that the electrical conductivity exceeds 10,000 S/m, more than 100 times that measured in silicate liquids at low pressure and temperature. The magnetic Reynolds number computed from our results exceeds the threshold for dynamo activity and the magnetic field strength is similar to that observed in the Archean paleomagnetic record. We therefore conclude that the Archean field was produced by the basal magma ocean.

Inhomogeneous ab initio molecular dynamics simulations show that vaporization of MgSiO 3 is incongruent and that the vapor phase is dominated by SiO and O 2 molecules. The vapor is strongly depleted in Mg at low temperature and approaches the composition of the liquid near the critical point. We find that the liquid-vapor critical temperature ([Formula: see text] K) is much lower than assumed in hydrodynamic simulations, pointing to much more extensive supercritical fluid after the Moon-forming impact than previously thought. The structure of the near-critical liquid is very different from what has been studied previously and includes a significant fraction (10%) of molecular species SiO and O 2 ., Competing Interests: The authors declare no conflict of interest., (Copyright © 2018 the Author(s). Published by PNAS.)

Understanding the chemical and thermal evolution of Earth requires knowledge of transport properties of silicate melts at high pressure and high temperature. Here, first-principles molecular dynamics simulations show that the viscosity of MgSiO3 liquid varies by two orders of magnitude over the mantle pressure regime. Addition of water systematically lowers the viscosity, consistent with enhanced structural depolymerization. The combined effects of pressure and temperature along model geotherms lead to a 10-fold increase in viscosity with depth from the surface to the base of the mantle. Based on these calculations, efficient heat flux from a deep magma ocean may have exceeded the incoming solar flux early in Earth's history.

The structure and physical properties of hydrous silicate melts and the solubility of water in melts over most of the pressure regime of Earth's mantle (up to 136 GPa) remain unknown. At low pressure (up to a few gigapascals) the solubility of water increases rapidly with increasing pressure, and water has a large influence on the solidus temperature, density, viscosity and electrical conductivity. Here we report the results of first-principles molecular dynamics simulations of hydrous MgSiO3 melt. These show that pressure has a profound influence on speciation of the water component, which changes from being dominated by hydroxyls and water molecules at low pressure to extended structures at high pressure. We link this change in structure to our finding that the water-silicate system becomes increasingly ideal at high pressure: we find complete miscibility of water and silicate melt throughout almost the entire mantle pressure regime. On the basis of our results, we argue that a buoyantly stable melt at the base of the upper mantle would contain approximately 3 wt% water and have an electrical conductivity of 18 S m(-1), and should therefore be detectable by means of electromagnetic sounding.

First-principles molecular-dynamics simulations show that over the pressure regime of Earth's mantle the mean silicon-oxygen coordination number of magnesium metasilicate liquid changes nearly linearly from 4 to 6. The density contrast between liquid and crystal decreases by a factor of nearly 5 over the mantle pressure regime and is 4% at the core-mantle boundary. The ab initio melting curve, obtained by integration of the Clausius-Clapeyron equation, yields a melting temperature at the core-mantle boundary of 5400 +/- 600 kelvins.

The magnetic state of hexagonal close-packed iron has been the subject of debate for more than three decades. Although Mössbauer measurements find no evidence of the hyperfine splitting that can signal the presence of magnetic moments, density functional theory predicts an antiferromagnetic (afm) ground state. This discrepancy between theory and experiment is now particularly important because of recent experimental findings of anomalous splitting in the Raman spectra and the presence of superconductivity in hexagonal close-packed iron, which may be caused by magnetic correlations. Here, we report results from first principles calculations on the previously predicted theoretical collinear afm ground state that strongly support the presence of afm correlations in hexagonal close-packed iron. We show that anomalous splitting of the Raman mode can be explained by spin-phonon interactions. Moreover, we find that the calculated hyperfine field is very weak and would lead to hyperfine splitting below the resolution of Mössbauer experiments.

Illite-smectite interstratified clay minerals are ubiquitous in sedimentary basins and they have been linked to the maturation, migration and trapping of hydrocarbons, rock cementation, evolution of porewater chemistry during diagenesis and the development of pore pressure. But, despite the importance of these clays, their structures are controversial. Two competing models exist, each with profoundly different consequences for the understanding of diagenetic processes: model A views such interstratified clays as a stacking of layers identical to endmember illite and smectite layers, implying discrete and independently formed units (fundamental particles), whereas model B views the clays as composed of crystallites with a unique structure that maintains coherency over much greater distances, in line with local charge balance about interlayers. Here we use first-principles density-functional theory to explore the energetics and structures of these two models for an illite-smectite interstratified clay mineral with a ratio of 1:1 and a Reichweite parameter of 1. We find that the total energy of model B is 2.3 kJ atom(-1) mol(-1) lower than that of model A, and that this energy difference can be traced to structural distortions in model A due to local charge imbalance. The greater stability of model B requires re-evaluation of the evolution of the smectite-to-illite sequence of clay minerals, including the nature of coexisting species, stability relations, growth mechanisms and the model of fundamental particles.