Electrical and thermal conductivity of fcc and hcp iron under conditions of the Earth's core from <i>ab initio</i> simulations
Uwe Kleinschmidt, Martin French, Gerd Steinle‐Neumann, R. Redmer
Abstract
We use ab initio simulations based on density functional theory to calculate the electrical and thermal conductivity of solid iron in face-centered cubic and hexagonal phases at high pressures and temperatures up to Earth's core conditions. Both our electrical and thermal conductivities increase systematically with density and reasonably follow the Wiedemann-Franz law, in particular at low temperatures. A trend towards density-independent thermal conductivity observed in recent experiments is not supported by our calculations.
Topics & Concepts
Thermal conductivityAb initioMaterials scienceElectrical resistivity and conductivityCondensed matter physicsDensity functional theoryThermalCore (optical fiber)Inner coreAb initio quantum chemistry methodsThermodynamicsEarth (classical element)Computational chemistryPhysicsChemistryMoleculeQuantum mechanicsComposite materialMathematical physicsHigh-pressure geophysics and materialsDiamond and Carbon-based Materials ResearchEarthquake Detection and Analysis