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Thermal Conductivity of Periclase (MgO) from First Principles

Stackhouse, S; Stixrude, L; Karki, BB; (2010) Thermal Conductivity of Periclase (MgO) from First Principles. PHYS REV LETT , 104 (20) , Article 208501. 10.1103/PhysRevLett.104.208501. Green open access

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Abstract

We combine first-principles calculations of forces with the direct nonequilibrium molecular dynamics method to determine the lattice thermal conductivity k of periclase (MgO) up to conditions representative of the Earth's core-mantle boundary (136 GPa, 4100 K). We predict the logarithmic density derivative a = (partial derivative lnk/partial derivative ln rho)(Tau) = 4.6 +/- 1.2 and that k = 20 +/- 5 Wm(-1) K-1 at the core-mantle boundary, while also finding good agreement with extant experimental data at much lower pressures.

Type: Article
Title: Thermal Conductivity of Periclase (MgO) from First Principles
Open access status: An open access version is available from UCL Discovery
DOI: 10.1103/PhysRevLett.104.208501
Publisher version: http://dx.doi.org/10.1103/PhysRevLett.104.208501
Language: English
Additional information: © 2010 The American Physical Society
Keywords: MOLECULAR-DYNAMICS SIMULATION, LOWER-MANTLE, TRANSPORT-PROPERTIES, HEAT-FLOW, PRESSURE, DIFFUSIVITY, PEROVSKITE, DEPENDENCE, MINERALS, LIQUIDS
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Earth Sciences
URI: https://discovery.ucl.ac.uk/id/eprint/768766
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