High-throughput computational screening of thermal conductivity, Debye temperature, and Grüneisen parameter using a quasiharmonic Debye model

Toher, Cormac; J. Plata, José; Levy, Ohad; de Jong, Maarten; Asta, Mark; Buongiorno Nardelli, Marco; Curtarolo, Stefano

doi:10.1103/physrevb.90.174107

Public

High-throughput computational screening of thermal conductivity, Debye temperature, and Grüneisen parameter using a quasiharmonic Debye model

Published in Physical Review B • Nov 12, 2014

Authors:

Cormac Toher

José J. Plata

Ohad Levy

Abstract

The quasiharmonic Debye approximation has been implemented within the aflow and Materials Project frameworks for high-throughput computational materials science (Automatic Gibbs Library, agl), in order to calculate thermal properties such as the Debye temperature and the thermal conductivity of mate...

Subject

Debye model

Thermal conductivity

Materials science

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