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First-principles calculation of transport coefficients

Alfe, D; Gillan, MJ; (1998) First-principles calculation of transport coefficients. Physical Review Letters , 81 (23) 5161 - 5164. 10.1103/PhysRevLett.81.5161. Green open access

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Abstract

We demonstrate the practical feasibility of calculating transport coefficients such as the viscosity of liquids completely from first principles using the Creen-Kubo relations. Results presented for liquid aluminum are shown to have a statistical error of only ca. 5%. The importance of such calculations is illustrated by results for a liquid iron-sulfur alloy under Earth's core conditions, which indicate that the viscosity of the liquid outer core is no more than an order of magnitude higher than that of typical liquid metals under ambient conditions. [S0031-9007(98)07869-7].

Type: Article
Title: First-principles calculation of transport coefficients
Open access status: An open access version is available from UCL Discovery
DOI: 10.1103/PhysRevLett.81.5161
Publisher version: http://dx.doi.org/10.1103/PhysRevLett.81.5161
Language: English
Additional information: © 1998 The American Physical Society
Keywords: TOTAL-ENERGY CALCULATIONS, WAVE BASIS-SET, MOLECULAR-DYNAMICS, ELECTRON-GAS, PSEUDOPOTENTIALS, SIMULATIONS, METALS, STATE, CORE
UCL classification: UCL
UCL > Provost and Vice Provost Offices
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
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy
URI: https://discovery.ucl.ac.uk/id/eprint/79576
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