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

Publication ,  Journal Article
Toher, C; Plata, JJ; Levy, O; De Jong, M; Asta, M; Nardelli, MB; Curtarolo, S
Published in: Physical Review B - Condensed Matter and Materials Physics
November 12, 2014

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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Published In

Physical Review B - Condensed Matter and Materials Physics

DOI

EISSN

1550-235X

ISSN

1098-0121

Publication Date

November 12, 2014

Volume

90

Issue

17

Related Subject Headings

  • Fluids & Plasmas
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences
 

Citation

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Chicago
ICMJE
MLA
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Toher, C., Plata, J. J., Levy, O., De Jong, M., Asta, M., Nardelli, M. B., & Curtarolo, S. (2014). High-throughput computational screening of thermal conductivity, Debye temperature, and Grüneisen parameter using a quasiharmonic Debye model. Physical Review B - Condensed Matter and Materials Physics, 90(17). https://doi.org/10.1103/PhysRevB.90.174107
Toher, C., J. J. Plata, O. Levy, M. De Jong, M. Asta, M. B. Nardelli, and S. Curtarolo. “High-throughput computational screening of thermal conductivity, Debye temperature, and Grüneisen parameter using a quasiharmonic Debye model.” Physical Review B - Condensed Matter and Materials Physics 90, no. 17 (November 12, 2014). https://doi.org/10.1103/PhysRevB.90.174107.
Toher C, Plata JJ, Levy O, De Jong M, Asta M, Nardelli MB, et al. High-throughput computational screening of thermal conductivity, Debye temperature, and Grüneisen parameter using a quasiharmonic Debye model. Physical Review B - Condensed Matter and Materials Physics. 2014 Nov 12;90(17).
Toher, C., et al. “High-throughput computational screening of thermal conductivity, Debye temperature, and Grüneisen parameter using a quasiharmonic Debye model.” Physical Review B - Condensed Matter and Materials Physics, vol. 90, no. 17, Nov. 2014. Scopus, doi:10.1103/PhysRevB.90.174107.
Toher C, Plata JJ, Levy O, De Jong M, Asta M, Nardelli MB, Curtarolo S. High-throughput computational screening of thermal conductivity, Debye temperature, and Grüneisen parameter using a quasiharmonic Debye model. Physical Review B - Condensed Matter and Materials Physics. 2014 Nov 12;90(17).

Published In

Physical Review B - Condensed Matter and Materials Physics

DOI

EISSN

1550-235X

ISSN

1098-0121

Publication Date

November 12, 2014

Volume

90

Issue

17

Related Subject Headings

  • Fluids & Plasmas
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences