We calculate the thermomechanical properties of α-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.

Dragoni, D., Ceresoli, D., Marzari, N. (2015). Thermoelastic properties of α -iron from first-principles. PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS, 91(10), 1-11 [10.1103/PhysRevB.91.104105].

Thermoelastic properties of α -iron from first-principles

Dragoni, D
;
2015

Abstract

We calculate the thermomechanical properties of α-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.
Articolo in rivista - Articolo scientifico
iron, thermomechanics, elasticity, elastic constant, strain, phonons, quasi-harmonic approximation, density functional theory, molecular dynamics
English
2015
91
10
1
11
104105
open
Dragoni, D., Ceresoli, D., Marzari, N. (2015). Thermoelastic properties of α -iron from first-principles. PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS, 91(10), 1-11 [10.1103/PhysRevB.91.104105].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/231114
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