Influence of oxygen on electronic correlation and transport in iron in the outer Earth's core
arXiv:2304.13962 · doi:10.1038/s43247-024-01947-x
Abstract
Knowing the transport properties of iron under realistic conditions present in the Earth's core is essential for the geophysical modeling of Earth's magnetic field generation. Besides by extreme pressures and temperatures, transport may be influenced importantly also by the presence of light elements. Using a combination of molecular dynamics, density functional theory, and dynamical mean-field theory methods we investigate how oxygen impurities influence the electronic correlations and transport in the liquid outer Earth's core. We consider a case with an oxygen content of ~10 atomic%, a value that is believed to be close to the composition of the core. We find that the electronic correlations are enhanced but their effect on conductivities is moderate (compared to pure Fe, electrical conductivity drops by 10% and thermal conductivity by 18%). The effect of electron-electron scattering alone, whereas not large, is comparable to effects of the compositional disorder. We reveal the mechanism behind the larger suppression of the thermal conductivity and associated reduction of the Lorenz ratio and discuss its geophysical significance.
arXiv comment8 pages, 7 figures
References in corpus (26)
- Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
- Continuous-time Monte Carlo methods for quantum impurity models
- A continuous-time solver for quantum impurity models
- Strong electronic correlations from Hund's coupling
- Thermal and electrical conductivity of iron at Earth's core conditions
- Saturation of electrical resistivity
- TRIQS: A Toolbox for Research on Interacting Quantum Systems
- Hybridization expansion impurity solver: General formulation and application to Kondo lattice and two-orbital models
- Dynamical Mean-Field Theory within an Augmented Plane-Wave Framework: Assessing Electronic Correlations in the Iron Pnictide LaFeAsO
- How bad metals turn good: spectroscopic signatures of resilient quasiparticles
- TRIQS/DFTTools: A TRIQS application for ab initio calculations of correlated materials
- Transport properties for liquid silicon-oxygen-iron mixtures at Earth's core conditions
- Importance of electronic correlations for structural and magnetic properties of the iron pnictide superconductor LaFeAsO
- Experimental and theoretical evidence for pressure-induced metallization in FeO with the rock-salt type structure
- Local magnetic moments in iron and nickel at ambient and Earth's core conditions
- First principles simulations of liquid Fe-S under Earth's core conditions
- Thermal conductivity and electrical resistivity of solid iron at Earth's core conditions from first-principles
- Conductivity in the square lattice Hubbard model at high temperatures: importance of vertex corrections
- Electronic properties and magnetism of iron at the Earth's inner core conditions
- Fermi-liquid behavior and thermal conductivity of ε-iron at Earth's core conditions
- Electronic correlations and transport in iron at Earth's core conditions
- Emergence of quantum critical charge and spin-state fluctuations near the pressure-induced Mott transition in MnO, FeO, CoO, and NiO
- The phonon softening due to melting of the ferromagnetic order in elemental iron
- Pressure-induced spin-state transition of iron in magnesiowüstite (Fe,Mg)O
- Quantum critical phase of FeO spans conditions of Earth's lower mantle
- Oxygen-driven enhancement of electron correlation in hexagonal iron at Earth's inner core conditions