期刊
PHYSICA SCRIPTA
卷 93, 期 4, 页码 -出版社
IOP Publishing Ltd
DOI: 10.1088/1402-4896/aaa6f3
关键词
lattice thermal conductivity; phonon Boltzmann transport equation; density functional perturbation theory; Green-Kubo; molecular dynamics
资金
- Progetto biennale di Ateneo UniCA/FdS/RAS
We provide a tutorial introduction to the modern theoretical and computational schemes available to calculate the lattice thermal conductivity in a crystalline dielectric material. While some important topics in thermal transport will not be covered (including thermal boundary resistance, electronic thermal conduction, and thermal rectification), we aim at: (i) framing the calculation of thermal conductivity within the general non-equilibrium thermodynamics theory of transport coefficients, (ii) presenting the microscopic theory of thermal conduction based on the phonon picture and the Boltzmann transport equation, and (iii) outlining the molecular dynamics schemes to calculate heat transport. A comparative and critical addressing of the merits and drawbacks of each approach will be discussed as well.
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