Bulletin of the American Physical Society
APS March Meeting 2022
Volume 67, Number 3
Monday–Friday, March 14–18, 2022; Chicago
Session N48: Electrons, Phonons, Electron-Phonon Scattering, and Phononics III
11:30 AM–2:30 PM,
Wednesday, March 16, 2022
Room: McCormick Place W-471A
Sponsoring
Units:
DCOMP DMP
Chair: Maitrayee Ghosh, University of Rochester; Li Baowen, University of Colorado Boulder
Abstract: N48.00001 : Thermal transport in complex materials: from glasses to van der Waals heterostructures*
11:30 AM–12:06 PM
Presenter:
Davide Donadio
(University of California Davis)
Author:
Davide Donadio
(University of California Davis)
To design such systems, it is necessary to understand and compute phonon transport in complex non-crystalline materials.
Here I will illustrate an approach, named Quasi-Harmonic Green-Kubo, to calculate the thermal conductivity of solids, which naturally bridges the Boltzmann kinetic theory in crystals and the Allen-Feldman model in glasses. This approach completes a set of lattice dynamics and molecular dynamics tools that allow us to address phonon transport at the atomic scale in a broad range of materials.
Applications to glassy alloys, alloy superlattices, intercalated layered materials, and van der Waals heterostructures show that our atomistic simulation toolbox provides a parameter-free framework to predict and interpret heat transport in a wide range of materials and (nano)devices across from the ballistic to the diffusive regime.
*We acknowledge support from the European Commission FP7-ENERGY-FET project MERGING #309150 and from the MolSSI Investment Software Fellowships (NSF Grant No. OAC-1547580- 479590).
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