28–31 Aug 2018
EPFL
Europe/Zurich timezone

【535】 Ab-initio heat transport in ordered/disordered systems

29 Aug 2018, 18:30
1h 30m
Salle polyvalente (EPFL)

Salle polyvalente

EPFL

Poster Advanced Electronic-Structure Developments and Applications Poster Session

Speaker

Mr Michele Simoncelli (EPFL)

Description

The phonon Boltzmann equation developed by Peierls describes the heat conduction in solids in terms of the dynamics of interacting phonon wave-packets. This picture holds true only in a perfectly pure and infinite crystal. Several methods have been recently developed to solve this equation in a numerically exact way, allowing to determine the thermal conductivity of crystals.
Introducing disorder, it is possible to reach a point where the phonon wave-packets do not propagate far enough to sample the crystal periodicity, rendering impossible to attribute them a wave vector or a group velocity. In this regime, the theory developed by Allen and Feldman applies.
The thermal transport in Si/Ge alloys is studied using these two approaches at variance of the composition.

Authors

Mr Michele Simoncelli (EPFL) Prof. Nicola Marzari (EPFL) Prof. Francesco Mauri (Università di Roma La Sapienza)

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