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

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Abstract
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.
Funding Information
  • U.S. Department of War (N00014-13-1-0635, N00014-15-1-2863, N00014-17-1-2090, N00014-16-1-2326)
  • National Defense Science and Engineering Graduate
  • Alexander von Humboldt-Stiftung
  • Duke University

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