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Quasi-harmonic temperature dependent elastic constants: applications to silicon, aluminum, and silver

Malica C.
•
Dal Corso A.
2020
  • journal article

Periodico
JOURNAL OF PHYSICS. CONDENSED MATTER
Abstract
We present ab-initio calculations of the quasi-harmonic temperature dependent elastic constants. The isothermal elastic constants are calculated at each temperature as second derivatives of the Helmholtz free energy with respect to strain and corrected for finite pressure effects. This calculation is repeated for a grid of geometries and the results interpolated at the minimum of the Helmholtz free energy. The results are compared with the quasi-static elastic constants. Thermodynamic relationships are used to derive the adiabatic elastic constants that are compared with the experimental measurements. These approaches are implemented for cubic solids in the thermo_pw code and are validated by applications to silicon, aluminum, and silver.
DOI
10.1088/1361-648X/ab8426
WOS
WOS:000535580300001
Archivio
http://hdl.handle.net/20.500.11767/113855
info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85085728986
https://europepmc.org/article/med/32217818
Diritti
open access
Soggetti
  • Elastic constants

  • Thermodynamic propert...

  • Settore FIS/03 - Fisi...

Web of Science© citazioni
31
Data di acquisizione
Mar 10, 2024
Visualizzazioni
5
Data di acquisizione
Apr 19, 2024
Vedi dettagli
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