TY - JOUR
T1 - AFLOW-QHA3P
T2 - Robust and automated method to compute thermodynamic properties of solids
AU - Nath, Pinku
AU - Usanmaz, Demet
AU - Hicks, David
AU - Oses, Corey
AU - Fornari, Marco
AU - Buongiorno Nardelli, Marco
AU - Toher, Cormac
AU - Curtarolo, Stefano
N1 - Funding Information:
The authors acknowledge support by DOD-ONR (N00014-13-1-0635, N00014-15-1-2863, N00014-17-1-2090, and N00014-16-1-2326). D.H. acknowledges support from the Department of Defense through the National Defense Science and Engineering Graduate (NDSEG) Fellowship Program. C.O. acknowledges support from the National Science Foundation Graduate Research Fellowship under Grant No. DGF1106401. S.C. acknowledges the Alexander von Humboldt Foundation for financial support. The consortium AFLOW.org acknowledges Duke University, Center for Material Genomics, for computational support.
Publisher Copyright:
© 2019 American Physical Society.
PY - 2019/7/8
Y1 - 2019/7/8
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85073648982&partnerID=8YFLogxK
U2 - 10.1103/PhysRevMaterials.3.073801
DO - 10.1103/PhysRevMaterials.3.073801
M3 - Article
VL - 3
JO - Physical Review Materials
JF - Physical Review Materials
SN - 2475-9953
IS - 7
M1 - 073801
ER -