High-throughput computational screening of thermal conductivity, Debye temperature, and Gr\"uneisen parameter using a quasiharmonic Debye model

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

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

Phys. Rev. B 90, 174107 – Published 12 November 2014

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 materials. We demonstrate that the agl method, which is significantly cheaper computationally compared to the fully ab initio approach, can reliably predict the ordinal ranking of the thermal conductivity for several different classes of semiconductor materials. In particular, a high Pearson (i.e., linear) correlation is obtained between the experimental and agl computed values of the lattice thermal conductivity for a set of 75 compounds including materials with cubic, hexagonal, rhombohedral, and tetragonal symmetry.

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Received 29 July 2014
Revised 13 October 2014

DOI:https://doi.org/10.1103/PhysRevB.90.174107

Authors & Affiliations

Cormac Toher¹, Jose J. Plata¹, Ohad Levy^1,*, Maarten de Jong², Mark Asta², Marco Buongiorno Nardelli³, and Stefano Curtarolo^4,†

¹Department of Mechanical Engineering and Materials Science, Duke University, Durham, North Carolina 27708, USA
²Department of Materials Science and Engineering, University of California, Berkeley, 210 Hearst Memorial Mining Building, Berkeley, California 94720, USA
³Department of Physics and Department of Chemistry, University of North Texas, Denton, Texas 76203, USA
⁴Materials Science, Electrical Engineering, Physics, and Chemistry, Duke University, Durham, North Carolina 27708, USA

^*On leave from the Department of Physics, NRCN, Israel.
^†stefano@duke.edu

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Vol. 90, Iss. 17 — 1 November 2014

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Physical Review B

covering condensed matter and materials physics

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

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

Phys. Rev. B 90, 174107 – Published 12 November 2014

Abstract

Authors & Affiliations

Article Text (Subscription Required)

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Physical Review B

covering condensed matter and materials physics

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

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

Phys. Rev. B 90, 174107 – Published 12 November 2014

Abstract

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