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Composition and temperature of the Earth's core constrained by combining ab initio calculations and seismic data
It is shown how ab initio techniques based on density functional theory can be used to calculate the chemical potentials of the leading candidate impurity elements (S, O and Si) in the Earth’s solidExpand
Iron under Earth’s core conditions: Liquid-state thermodynamics and high-pressure melting curve from ab initio calculations
Ab initio techniques based on density functional theory in the projector-augmented-wave implementation are used to calculate the free energy and a range of other thermodynamic properties of liquidExpand
Can the Earth's dynamo run on heat alone?
SUMMARY The power required to drive the geodynamo places significant constraints on the heat passing across the core‐mantle boundary and the Earth’s thermal history. Calculations to date have beenExpand
Gross thermodynamics of two-component core convection
We model the inner core by an alloy of iron and 8 per cent sulphur or silicon and the outer core by the same mix with an additional 8 per cent oxygen. This composition matches the densities ofExpand
Ab initio chemical potentials of solid and liquid solutions and the chemistry of the Earth's core
A general set of methods is presented for calculating chemical potentials in solid and liquid mixtures using ab initio techniques based on density functional theory (DFT). The methods are designed toExpand
Thermodynamics of hexagonal-close-packed iron under Earth’s core conditions
The free energy and other thermodynamic properties of hexagonal-close-packed iron are calculated by direct ab initio methods over a wide range of pressures and temperatures relevant to the Earth’sExpand
Structural stability of silica at high pressures and temperatures
The high-pressure phase diagram of SiO2 has been calculated using density-functional perturbation theory. We find that phase transitions of silica do not correspond to any observed seismicExpand
The viscosity of liquid iron at the physical conditions of the Earth's core
It is thought that the Earth's outer core consists mainly of liquid iron and that the convection of this metallic liquid gives rise to the Earth's magnetic field. A full understanding of thisExpand
The melting curve of iron at the pressures of the Earth's core from ab initio calculations
The solid inner core of the Earth and the liquid outer core consist mainly of iron so that knowledge of the high-pressure thermodynamic properties of iron is important for understanding the Earth'sExpand
Ab initio lattice dynamics and structural stability of MgO
Using density-functional perturbation theory, we have studied lattice dynamics, dielectric and thermodynamic properties, and P–T stability fields of the NaCl- (“B1”) and CsCl- (“B2”) structuredExpand