Modeling heat transport in crystals and glasses from a unified lattice-dynamical approach

Leyla Isaeva, Giuseppe Barbalinardo, Davide Donadio and Stefano Baroni ()
Additional contact information
Leyla Isaeva: SISSA – Scuola Internazionale Superiore di Studi Avanzati
Giuseppe Barbalinardo: University of California at Davis
Davide Donadio: University of California at Davis
Stefano Baroni: SISSA – Scuola Internazionale Superiore di Studi Avanzati

Nature Communications, 2019, vol. 10, issue 1, 1-6

Abstract: Abstract We introduce a novel approach to model heat transport in solids, based on the Green-Kubo theory of linear response. It naturally bridges the Boltzmann kinetic approach in crystals and the Allen-Feldman model in glasses, leveraging interatomic force constants and normal-mode linewidths computed at mechanical equilibrium. At variance with molecular dynamics, our approach naturally and easily accounts for quantum mechanical effects in energy transport. Our methodology is carefully validated against results for crystalline and amorphous silicon from equilibrium molecular dynamics and, in the former case, from the Boltzmann transport equation.

Date: 2019
References: Add references at CitEc
Citations: View citations in EconPapers (2)

Downloads: (external link)
https://www.nature.com/articles/s41467-019-11572-4 Abstract (text/html)

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:nat:natcom:v:10:y:2019:i:1:d:10.1038_s41467-019-11572-4

Ordering information: This journal article can be ordered from
https://www.nature.com/ncomms/

DOI: 10.1038/s41467-019-11572-4

Access Statistics for this article

Nature Communications is currently edited by Nathalie Le Bot, Enda Bergin and Fiona Gillespie

More articles in Nature Communications from Nature
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().