Yue, S-Y, Zhang, X, Stackhouse, S et al. (3 more authors) (2016) Methodology for determining the electronic thermal conductivity of metals via direct nonequilibrium ab initio molecular dynamics. Physical Review B, 94 (7). 075149. ISSN 2469-9950
Abstract
Many physical properties of metals can be understood in terms of the free electron model, as proven by the Wiedemann-Franz law. According to this model, electronic thermal conductivity can be inferred from the Boltzmann transport equation (BTE). However, the BTE does not perform well for some complex metals, such as Cu. Moreover, the BTE cannot clearly describe the origin of the thermal energy carried by electrons or how this energy is transported in metals. The charge distribution of conduction electrons in metals is known to reflect the electrostatic potential of the ion cores. Based on this premise, we develop a new methodology for evaluating electronic thermal conductivity of metals by combining the free electron model and non-equilibrium ab initio molecular dynamics simulations. We confirm that the kinetic energy of thermally excited electrons originates from the energy of the spatial electrostatic potential oscillation, which is induced by the thermal motion of ion cores. This method directly predicts the electronic thermal conductivity of pure metals with a high degree of accuracy, without explicitly addressing any complicated scattering processes of free electrons. Our methodology offers a new route to understand the physics of heat transfer by electrons at the atomistic level. The methodology can be further extended to study similar electron involved problems in materials, such as electron-phonon coupling, which is underway currently.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2016, American Physical Society. This is an author produced version of a paper published in Physical Review B. Uploaded in accordance with the publisher's self-archiving policy. |
Dates: |
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Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Environment (Leeds) > School of Earth and Environment (Leeds) > Inst of Geophysics and Tectonics (IGT) (Leeds) |
Funding Information: | Funder Grant number NERC NE/K006290/1 |
Depositing User: | Symplectic Publications |
Date Deposited: | 04 Aug 2016 14:07 |
Last Modified: | 17 Jan 2018 13:22 |
Published Version: | http://dx.doi.org/10.1103/PhysRevB.94.075149 |
Status: | Published |
Publisher: | American Physical Society |
Identification Number: | 10.1103/PhysRevB.94.075149 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:103356 |