Efficient Anharmonic Lattice Dynamics Calculations of Thermal Transport in Crystalline and Disordered Solids
| Autor: | Giuseppe Barbalinardo, Nicholas W. Lundgren, Davide Donadio, Zekun Chen |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2020 |
| Předmět: |
Materials science
Silicon Phonon FOS: Physical sciences General Physics and Astronomy chemistry.chemical_element Applied Physics (physics.app-ph) 02 engineering and technology 01 natural sciences Mathematical Sciences Condensed Matter::Materials Science Thermal conductivity Engineering Affordable and Clean Energy 0103 physical sciences Thermal Applied Physics 010302 applied physics Condensed Matter - Materials Science business.industry Anharmonicity Materials Science (cond-mat.mtrl-sci) Physics - Applied Physics 021001 nanoscience & nanotechnology Boltzmann equation cond-mat.mtrl-sci Amorphous solid Climate Action Semiconductor chemistry Chemical physics Physical Sciences 0210 nano-technology business physics.app-ph |
| Zdroj: | Journal of Applied Physics, vol 128, iss 13 |
| Popis: | Understanding heat transport in semiconductors and insulators is of fundamental importance because of its technological impact in electronics and renewable energy harvesting and conversion. Anharmonic Lattice Dynamics provides a powerful framework for the description of heat transport at the nanoscale. One of the advantages of this method is that it naturally includes quantum effects due to atoms vibrations, which are needed to compute the thermal properties of semiconductors widely used in nanotechnology, like silicon and carbon, even at room temperature. While the heat transport picture substantially differs between amorphous and crystalline semiconductors from a microscopic standpoint, a unified approach to simulate both crystals and glasses has been devised. Here we introduce a unified workflow, which implements both the Boltzmann Transport equation (BTE) and the Quasi Harmonic Green-Kubo (QHGK) methods. We discuss how the theory can be optimized to exploit modern parallel architectures, and how it is implemented in $\kappa ALDo$: a versatile and scalable open-source software to compute phonon transport in solids. This approach is applied to crystalline and partially disordered silicon-based systems, including bulk silicon and clathrates, and on silicon-germanium alloy clathrates with largely reduced thermal conductivity. Comment: 11 pages, 5 figures |
| Databáze: | OpenAIRE |
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