This title appears in the Scientific Report :
2016
Please use the identifier:
http://dx.doi.org/10.1103/PhysRevB.94.075149 in citations.
Please use the identifier: http://hdl.handle.net/2128/12239 in citations.
Methodology for determining the electronic thermal conductivity of metals via direct nonequilibrium ab initio molecular dynamics
Methodology for determining the electronic thermal conductivity of metals via direct nonequilibrium ab initio molecular dynamics
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 comple...
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Personal Name(s): | Yue, Sheng-Ying |
---|---|
Zhang, Xiaoliang / Stackhouse, Stephen / Qin, Guangzhao / Di Napoli, Edoardo / Hu, Ming (Corresponding author) | |
Contributing Institute: |
Jülich Supercomputing Center; JSC JARA - HPC; JARA-HPC |
Published in: | Physical Review B Physical review / B, 94 94 (2016 2016) 7 7, S. 075149 075149 |
Imprint: |
Woodbury, NY
Inst.
2016
|
DOI: |
10.1103/PhysRevB.94.075149 |
Document Type: |
Journal Article |
Research Program: |
Simulation and Data Laboratory Quantum Materials (SDLQM) Computational Science and Mathematical Methods |
Link: |
OpenAccess OpenAccess |
Publikationsportal JuSER |
Please use the identifier: http://hdl.handle.net/2128/12239 in citations.
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 methodology for evaluating electronic thermal conductivity of metals by combining the free electron model and nonequilibrium 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 route to understand the physics of heat transfer by electrons at the atomistic level. The methodology can be further extended to the study of similar electron-involved problems in materials, such as electron-phonon coupling, which is underway currently. |