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Thermal and electrical conductivity of iron at Earth’s core conditions
New estimates indicate that the adiabatic heat flux is 15 to 16 terawatts at the CMB, higher than present estimates of CMB heat flux based on mantle convection; the top of the coremust be thermally stratified and any convection in the upper core must be driven by chemical convection against the adverse thermal buoyancy or lateral variations in CMBHeat flow. Expand
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
PHON: A program to calculate phonons using the small displacement method
  • D. Alfé
  • Physics, Computer Science
  • Comput. Phys. Commun.
  • 1 December 2009
The program phon calculates force constant matrices and phonon frequencies in crystals. From the frequencies it also calculates various thermodynamic quantities, like the Helmholtz free energy, theExpand
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
Melting curve of MgO from first-principles simulations.
  • D. Alfé
  • Materials Science, Physics
  • Physical review letters
  • 10 May 2005
First-principles calculations based on density functional theory, both with the local density approximation (LDA) and with generalized gradient corrections (GGA), have been used to simulate solid andExpand
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
Transport properties for liquid silicon-oxygen-iron mixtures at Earth's core conditions
We report on the thermal and electrical conductivities of two liquid silicon-oxygen-iron mixtures (Fe0.82Si0.10O0.08 and Fe0.79Si0.08O0.13), representative of the composition of the Earth’s outerExpand
Structure and dynamics of liquid iron under Earth’s core conditions
First-principles molecular-dynamics simulations based on density-functional theory and the projector augmented wave (PAW) technique have been used to study the structural and dynamical properties 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