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We explore phase equilbria on the MgO-Fe join as a prototype of lithophile-core interaction in terrestrial planets. Our simulations, based on density functional theory, are based on a two-phase method: fluids of initially pure MgO and Fe compositions are allowed to establish a dynamic equilbrium across a near-planar interface. Methods for analyzing the composition and other properties of the two coexisting phases show that MgO behaves as a component, with indistinguishable Mg and O concentrations in Fe-rich and oxide-rich phases. The phase diagram is well described as that of a symmetric regular solution, a picture confirmed by independent one-phase determinations of the enthalpy, entropy, and volume of mixing. The critical temperature, above which there is complete miscibility across the MgO-Fe join is 7000 K at 68 GPa, and 9000 K and 172 GPa. The rate of MgO exsolution from the Fe-rich liquid on cooling is similar to that found in previous experimental studies, and is too small to drive a dynamo., Comment: 37 pages, 9 figures, 3 tables

We investigate the consequences of non-ideal chemical interaction between silicate and overlying hydrogen-rich envelopes for rocky planets using basic tenets of phase equilibria. Based on our current understanding of the temperature and pressure conditions for complete miscibility of silicate and hydrogen, we find that the silicate-hydrogen binary solvus will dictate the nature of atmospheres and internal layering in rocky planets that garnered H$_2$-rich primary atmospheres. The temperatures at the surfaces of supercritical magma oceans will correspond to the silicate-hydrogen solvus. As a result, the radial positions of supercritical magma ocean-atmosphere interfaces, rather than their temperatures and pressures, should reflect the thermal states of these planets. The conditions prescribed by the solvus influence the structure of the atmosphere, and thus the transit radii of sub-Neptunes. Separation of iron-rich metal to form metal cores in sub-Neptunes and super-Earths is not assured due to prospects for neutral buoyancy of metal in silicate melt induced by dissolution of H, Si, and O in the metal at high temperatures., Comment: 13 figures, this version accepted for publication in PSJ

Many planets in the solar system and across the galaxy have hydrogen-rich atmospheres overlying more heavy element-rich interiors with which they interact for billions of years. Atmosphere-interior interactions are thus crucial to understanding the formation and evolution of these bodies. However, this understanding is still lacking in part because the relevant pressure-temperature conditions are extreme. We conduct molecular dynamics simulations based on Density Functional Theory to investigate how hydrogen and water interact over a wide range of pressure and temperature, encompassing the interiors of Neptune-sized and smaller planets. We determine the critical curve at which a single homogeneous phase exsolves into two separate, hydrogen-rich and water-rich phases, finding good agreement with existing experimental data. We find that the temperature along the critical curve increases with increasing pressure and shows the influence of a change in fluid structure from molecular to atomic near 30 GPa and 3000 K, which may impact magnetic field generation. The internal temperatures of many exoplanets, including TOI-270 d and K2-18 b may lie entirely above the critical curve: the envelope is expected to consist of a single homogeneous hydrogen-water fluid, that is much less susceptible to atmospheric loss as compared with a pure hydrogen envelope. As planets cool, they cross the critical curve, leading to rainout of water-rich fluid and an increase in internal luminosity. Compositions of the resulting outer, hydrogen-rich, and inner, water-rich envelopes depend on age and instellation and are governed by thermodynamics. Rainout of water may be occurring in Uranus and Neptune at present., Comment: 17 pages, 4 figures

At the interface of Earth's upper and lower mantle, the post-spinel transition boundary controls the dynamics and morphologies of downwelling slabs and upwelling plumes, and its Clapeyron slope is hence one of the most important constraints on mantle convection. In this study, we reported a new in situ experimental dataset on phase stability in Mg$_{2}$SiO$_{4}$ at mantle transition zone pressures from laser-heated diamond anvil cell experiments, along with a compilation of corrected in situ experimental datasets from the literature. We presented a machine learning framework for high-pressure phase diagram determination and focused on its application to constrain the location and Clapeyron slope of the post-spinel transition: ringwoodite $\leftrightarrow$ bridgmanite + periclase. We found that the post-spinel boundary is nonlinear and its Clapeyron slope varies locally from $-2.3_{-1.4}^{+0.6}$ MPa/K at 1900 K, to $-1.0_{-1.7}^{+1.3}$ MPa/K at 1700 K, and to $0.0_{-2.0}^{+1.7}$ MPa/K at 1500 K. We applied the temperature-dependent post-spinel Clapeyron slope to estimate its lateral variation across the "660-km" seismic discontinuity in subducting slabs and hotspot-associated plumes worldwide, as well as the ambient mantle. We found that, in the present-day mantle, the average post spinel Clapeyron slope in the plumes is three times more negative than that in slabs, and we then discussed the effects of a nonlinear post-spinel transition on the dynamics of Earth's mantle., Comment: 42 pages, 6500 words and 5 figures in the main text, and 1 supplement with 6 texts, 5 figures, and 6 tables

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 provide 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., Comment: 52 pages including supplementary materials, 14 figures, 13 tables; manuscript accepted for publication in Icarus

The intrinsic luminosity of Uranus is a factor of 10 less than that of Neptune, an observation that standard giant planetary evolution models, which assume negligible viscosity, fail to capture. Here we show that more than half of the interior of Uranus is likely to be in a solid state, and that thermal evolution models that account for this high viscosity region satisfy the observed faintness of Uranus by storing accretional heat deep in the interior. A frozen interior also explains the quality factor of Uranus required by the evolution of the orbits of its satellites., Comment: 17 pages, 8 figures

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, Comment: 9 pages, 3 figures; plus 4 pages of Supplemental Materials

Earth's tectonic processes regulate the formation of continental crust, control its unique deep water and carbon cycles, and are vital to its surface habitability. A major driver of steady-state plate tectonics on Earth is the sinking of the cold subducting plate into the underlying mantle. This sinking is the result of the combined effects of the thermal contraction of the lithosphere and of metamorphic transitions within the basaltic oceanic crust and lithospheric mantle. The latter of these effects is dependent on the bulk composition of the planet, e.g., the major, terrestrial planet-building elements Mg, Si, Fe, Ca, Al, and Na, which vary in abundance across the Galaxy. We present thermodynamic phase-equilibria calculations of planetary differentiation to calculate both melt composition and mantle mineralogy, and show that a planet's refractory and moderately-volatile elemental abundances control a terrestrial planet's likelihood to produce mantle-derived, melt-extracted crusts that sink. Those planets forming with a higher concentration of Si and Na abundances are less likely to undergo sustained tectonics compared to the Earth. We find only 1/3 of the range of stellar compositions observed in the Galaxy is likely to host planets able to sustain density-driven tectonics compared to the Sun/Earth. Systems outside of this compositional range are less likely to produce planets able to tectonically regulate their climate and may be inhospitable to life as we know it., Comment: Submitted. v2: fixed typo in abstract. 18 pages, 7 figures, 1 Table

The discovery of almost 2000 exoplanets has revealed an unexpectedly diverse planet population. Observations to date have shown that our Solar System is certainly not representative of the general population of planets in our Milky Way. The key science questions that urgently need addressing are therefore: What are exoplanets made of? Why are planets as they are? What causes the exceptional diversity observed as compared to the Solar System? EChO (Exoplanet Characterisation Observatory) has been designed as a dedicated survey mission for transit and eclipse spectroscopy capable of observing a large and diverse planet sample within its four-year mission lifetime. EChO can target the atmospheres of super-Earths, Neptune-like, and Jupiter-like planets, in the very hot to temperate zones (planet temperatures of 300K-3000K) of F to M-type host stars. Over the next ten years, several new ground- and space-based transit surveys will come on-line (e.g. NGTS, CHEOPS, TESS, PLATO), which will specifically focus on finding bright, nearby systems. The current rapid rate of discovery would allow the target list to be further optimised in the years prior to EChO's launch and enable the atmospheric characterisation of hundreds of planets. Placing the satellite at L2 provides a cold and stable thermal environment, as well as a large field of regard to allow efficient time-critical observation of targets randomly distributed over the sky. A 1m class telescope is sufficiently large to achieve the necessary spectro-photometric precision. The spectral coverage (0.5-11 micron, goal 16 micron) and SNR to be achieved by EChO, thanks to its high stability and dedicated design, would enable a very accurate measurement of the atmospheric composition and structure of hundreds of exoplanets., Comment: 50 pages, 30 figures. Experimental Astronomy

Ferropericlase, (Mg,Fe)O, is the second-most abundant mineral of the Earth's lower mantle. With increasing pressure, the Fe ions in the material begin to collapse from a magnetic to non-magnetic spin state. We present a finite-temperature first-principles phase diagram of this spin crossover, finding a broad pressure range with coexisting magnetic and non-magnetic ions due to favorable enthalpy of mixing of the two. Furthermore, we find the electrical conductivity of the mineral to reach semi-metallic values inside the Earth.

The Earth's inner core plays a vital role in the dynamics of our planet and is itself strongly exposed to dynamic processes as evidenced by a complex pattern of elastic structure. To gain deeper insight into the nature of these processes we rely on a characterization of the physical properties of the inner core which are governed by the material physics of its main constituent, iron. Here we review recent research on structure and dynamics of the inner core, focusing on advances in mineral physics. We will discuss results on core composition, crystalline structure, temperature,and various aspects of elasticity. Based on recent computational results, we will show that aggregate seismic properties of the inner core can be explained by temperature and compression effects on the elasticity of pure iron, and use single crystal anisotropy to develop a speculative textural model of the inner core that can explain major aspects of inner core anisotropy., Comment: 23 pages, 16 figures. To appear in AGU Geodynamics Series book on "Core structure, dynamics, and rotation", V. Dehant et al. (eds.)

Experimental measurements of Raman spectra for hcp iron at high pressure show two modes over a considerable pressure range in contrast to the prediction of one doubly degenerate mode for the hcp lattice. We use density functional theory to investigate the influence of magnetic order on the Raman active modes of hcp iron. We find an antiferromagnetic state that lifts the degeneracy of the transverse optical mode, and yields stable antiferromagnetic moments up to approximately 60 GPa (55 Bohr$^3$). The resulting frequencies of the two transverse optical modes are in good agreement with the experimental Raman shifts, lending support to the existence of local antiferromagnetic order in hcp iron., Comment: 4 pages (revtex4), 3 eps figures submitted to PRL

High pressure structural distortions of the hexagonal close packed (hcp) element zinc have been a subject of controversy. Earlier experimental results and theory showed a large anomaly in lattice strain with compression in zinc at about 10 GPa which was explained theoretically by a change in Fermi surface topology. Later hydrostatic experiments showed no such anomaly, resulting in a discrepancy between theory and experiment. We have computed the compression and lattice strain of hcp zinc over a wide range of compressions using the linearized augmented plane wave (LAPW) method paying special attention to k-point convergence. We find that the behavior of the lattice strain is strongly dependent on k-point sampling, and with large k-point sets the previously computed anomaly in lattice parameters under compression disappears, in agreement with recent experiments., Comment: 9 pages, 6 figures, Phys. Rev. B (in press)

First principles linear response calculations are used to investigate the lattice dynamics of what is thought to be the third most abundant phase in the lower mantle, CaSiO_3 perovskite. The commonly assumed cubic structure (Pm3m) is found to be dynamically unstable at all pressures, exhibiting unstable modes along the Brillouin zone edge from the M-point to the R-point. Based on these results, we predict that the ground state structure of CaSiO_3 perovskite is a distorted phase with lower than cubic symmetry. We predict that a phase transition occurs in CaSiO_3 perovskite within the earth's lower mantle from the low temperature distorted phase to the cubic phase at high temperature. The predicted phase transition provides a possible explanation of some of the seismological observations of reflective features within the lower mantle., Comment: latex, revtex, 3 ps figures