☆ 4.8 Article

Thermal Conductivity of Periclase (MgO) from First Principles

PHYSICAL REVIEW LETTERS (2010)

期刊

PHYSICAL REVIEW LETTERS

卷 104, 期 20, 页码 -

出版社

AMER PHYSICAL SOC

DOI: 10.1103/PhysRevLett.104.208501

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-

类别

Physics, Multidisciplinary

资金

NSF [EAR-0635815, EAR-0347204]
NERC [hpc010001, NE/H007636/1] Funding Source: UKRI
Natural Environment Research Council [NE/H007636/1, hpc010001] Funding Source: researchfish

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Reagent

摘要

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.

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