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AFLOW-QHA3P: Robust and automated method to compute thermodynamic properties of solids

Publication ,  Journal Article
Nath, P; Usanmaz, D; Hicks, D; Oses, C; Fornari, M; Buongiorno Nardelli, M; Toher, C; Curtarolo, S
Published in: Physical Review Materials
July 8, 2019

Accelerating the calculations of finite-temperature thermodynamic properties is a major challenge for rational materials design. Reliable methods can be quite expensive, limiting their applicability in autonomous high-throughput workflows. Here, the three-phonon quasiharmonic approximation (QHA) method is introduced, requiring only three phonon calculations to obtain a thorough characterization of the material. Leveraging a Taylor expansion of the phonon frequencies around the equilibrium volume, the method efficiently resolves the volumetric thermal expansion coefficient, specific heat at constant pressure, the enthalpy, and bulk modulus. Results from the standard QHA and experiments corroborate the procedure, and additional comparisons are made with the recently developed self-consistent QHA. The three approaches - three-phonon, standard, and self-consistent QHAs - are all included within the open-source ab initio framework aflow, allowing the automated determination of properties with various implementations within the same framework.

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Published In

Physical Review Materials

DOI

EISSN

2475-9953

Publication Date

July 8, 2019

Volume

3

Issue

7

Related Subject Headings

  • 5104 Condensed matter physics
  • 4016 Materials engineering
  • 3403 Macromolecular and materials chemistry
 

Citation

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Nath, P., Usanmaz, D., Hicks, D., Oses, C., Fornari, M., Buongiorno Nardelli, M., … Curtarolo, S. (2019). AFLOW-QHA3P: Robust and automated method to compute thermodynamic properties of solids. Physical Review Materials, 3(7). https://doi.org/10.1103/PhysRevMaterials.3.073801
Nath, P., D. Usanmaz, D. Hicks, C. Oses, M. Fornari, M. Buongiorno Nardelli, C. Toher, and S. Curtarolo. “AFLOW-QHA3P: Robust and automated method to compute thermodynamic properties of solids.” Physical Review Materials 3, no. 7 (July 8, 2019). https://doi.org/10.1103/PhysRevMaterials.3.073801.
Nath P, Usanmaz D, Hicks D, Oses C, Fornari M, Buongiorno Nardelli M, et al. AFLOW-QHA3P: Robust and automated method to compute thermodynamic properties of solids. Physical Review Materials. 2019 Jul 8;3(7).
Nath, P., et al. “AFLOW-QHA3P: Robust and automated method to compute thermodynamic properties of solids.” Physical Review Materials, vol. 3, no. 7, July 2019. Scopus, doi:10.1103/PhysRevMaterials.3.073801.
Nath P, Usanmaz D, Hicks D, Oses C, Fornari M, Buongiorno Nardelli M, Toher C, Curtarolo S. AFLOW-QHA3P: Robust and automated method to compute thermodynamic properties of solids. Physical Review Materials. 2019 Jul 8;3(7).

Published In

Physical Review Materials

DOI

EISSN

2475-9953

Publication Date

July 8, 2019

Volume

3

Issue

7

Related Subject Headings

  • 5104 Condensed matter physics
  • 4016 Materials engineering
  • 3403 Macromolecular and materials chemistry