Bulletin of the American Physical Society
APS March Meeting 2020
Volume 65, Number 1
Monday–Friday, March 2–6, 2020; Denver, Colorado
Session M44: Heat Transport in Condensed Systems II
11:15 AM–1:51 PM,
Wednesday, March 4, 2020
Room: 704
Sponsoring
Unit:
DCOMP
Chair: Elif Ertekin, University of Illinois at Urbana-Champaign
Abstract: M44.00009 : Precise yet Fast High-Throughput Search for Thermal Insulators
Presenter:
Thomas A Purcell
(Fritz Haber Institute of the Max Planck Society, Berlin)
Authors:
Florian Knoop
(Fritz Haber Institute of the Max Planck Society, Berlin)
Thomas A Purcell
(Fritz Haber Institute of the Max Planck Society, Berlin)
Matthias Scheffler
(Fritz Haber Institute of the Max Planck Society, Berlin)
Christian Carbogno
(Fritz Haber Institute of the Max Planck Society, Berlin)
This enables us to efficiently scan over thousands of materials, including complex oxides and chalcogenides as well as ternary structures like perovskites, and single out strongly anharmonic ones. For these systems, we perform ab initio Green-Kubo simulations to model their thermal-transport properties, thereby naturally including all anharmonic effects [2]. Our strategy allows to avoid redundant calculations and achieve a much higher quality of information than achieved in traditional high-thoughput studies. Besides validating the performed search and analyzing its results, we discuss how big-data analytics techniques can be utilized to further accelerate and guide this search.
[1] https://vibes.fhi-berlin.mpg.de/
[2] C. Carbogno, R. Ramprasad, and M. Scheffler, Phys. Rev. Lett. 118, 175901 (2017)
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