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research article

Thermoelastic properties of alpha-iron from first-principles

Dragoni, Daniele  
•
Ceresoli, Davide
•
Marzari, Nicola  
2015
Physical Review B

We calculate the thermomechanical properties of alpha-iron, and in particular its isothermal and adiabatic elastic constants, using first-principles total-energy and lattice-dynamics calculations, minimizing the quasiharmonic vibrational free energy under finite strain deformations. Particular care is made in the fitting procedure for the static and temperature-dependent contributions to the free energy, in discussing error propagation for the two contributions separately, and in the verification and validation of pseudopotential and all-electron calculations. We find that the zero-temperature mechanical properties are sensitive to the details of the calculation strategy employed, and common semilocal exchange-correlation functionals provide only fair to good agreement with experimental elastic constants, while their temperature dependence is in excellent agreement with experiments in a wide range of temperature almost up to the Curie transition.

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Type
research article
DOI
10.1103/PhysRevB.91.104105
Web of Science ID

WOS:000350845400002

Author(s)
Dragoni, Daniele  
Ceresoli, Davide
Marzari, Nicola  
Date Issued

2015

Publisher

American Physical Society

Published in
Physical Review B
Volume

91

Issue

10

Article Number

104105

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
THEOS  
Available on Infoscience
April 13, 2015
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/113180
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