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