Tetrahedrally coordinated carbonates in Earth's lower mantle

Iron oxides are fundamental components of planet-forming materials. Understanding the Fe-O system's behavior and properties under high pressure can help us identify many new phases and states possible in exoplanetary interiors, especially terrestrial ones. Using the adaptive genetic algorithm (AGA), we investigate the structure of iron oxides for a wide range of stoichiometries ($0.25\leq x_O \leq 0.8$) at 1, 2, and 3 TPa. Five unreported ground-state structures with Fe$_2$O,...

We present a 5-phase equation of state (EOS) for elemental carbon. The phases considered are: diamond, BC8, simple-cubic, simple-hexagonal, and the liquid/plasma state. The solid phase free energies are constrained by density functional theory (DFT) calculations. Vibrational contributions to the free energy of each solid phase are treated within the quasiharmonic framework. The liquid free energy model is constrained by fitting to a combination of DFT molecular dynamics perfo...

The self-interaction corrected local spin density (SIC-LSD) formalism and the standard GGA treatment of the exchange-correlation energy have been applied to study the collapse of the magnetic moment of Fe impurities in MgO. The system Mg_{1-x}Fe_xO is believed to be the second most abundant mineral in the Earth's lower mantle. We confirm the experimentally found increase of the critical pressure upon iron concentration. Our calculations using standard GGA for a fixed Fe con...

The highest pressure form of the major Earth-forming mantle silicate is MgSiO3 post-perovskite (PPv). Understanding the fate of PPv at TPa pressures is the first step for understanding the mineralogy of super-Earths-type exoplanets, arguably the most interesting for their similarities with Earth. Modeling their internal structure requires knowledge of stable mineral phases, their properties under compression, and major element abundances. Several studies of PPv under extreme ...

Properties of iron oxides at the extreme conditions are of essential importance in condensed matter physics and Geophysics. The recent discovery of a new type of iron oxide, Fe4O5, at high pressure and high temperature of Earth's deep interior attracts great interests. In this paper, we report the electronic structure and the magnetic properties of Fe4O5 predicted by the density functional theory plus dynamic mean field theory (DFT+DMFT) approach. We find that Fe4O5 stays met...

Fe and Al are two of the most important rock-forming elements other than Mg, Si, and O. Their presence in the lower mantle's most abundant minerals, MgSiO_3 bridgmanite, MgSiO_3 post-perovskite and MgO periclase, alters their elastic properties. However, knowledge on the thermoelasticity of Fe- and Al-bearing MgSiO_3 bridgmanite, and post-perovskite is scarce. In this study, we perform ab initio molecular dynamics to calculate the elastic and seismic properties of pure, Fe^{3...

Ferropericlase (Mg,Fe)O is a major lower mantle mineral, and studying its properties is a fundamental step toward understanding the Earth's interior. Here, we performed a first-principles investigation on the properties of iron as an isolated impurity in magnesium oxide, which is the condition of ferropericlase under which iron-iron interactions could be neglected. The calculations were carried using the all-electron full-potential linearized augmented plane wave method withi...

(Mg, Fe)SiO$_3$ post-perovskite is the highest pressure silicate mineral phase in the Earth's interior. The extreme pressure and temperature conditions inside large extrasolar planets will likely lead to phase transitions beyond pPv. In this work we have explored the high-pressure phase relations in Mg$_2$SiO$_4$ using computations based on density functional theory. We find that a partially disordered I-42d type structure would be stable in the interiors of these super-Earth...

Iron-bearing oxides undergo a series of pressure-induced electronic, spin and structural transitions that can cause seismic anomalies and dynamic instabilities in Earth's mantle and outer core. We employ x-ray diffraction and x-ray emission spectroscopy along with state-of-the-art density functional plus dynamical mean-field theory (DFT+DMFT) to characterize the electronic structure and spin states, and crystal-structural properties of w\"ustite (Fe$_{1-x}$O) -- a basic oxide...

We have studied the ferrous (Fe2+) and ferric (Fe3+) iron concentrations in Al-free Fe containing Mg-silicate perovskite (Mg-Pv) at pressure (P), temperature (T), and oxygen fugacity (fO2) conditions related to the lower mantle using a thermodynamic model based on ab-initio calculations. We consider the oxidation reaction and the charge disproportionation reaction, both of which can produce Fe3+ in Mg-Pv. The model shows qualitatively good agreement with available experimenta...