Thermoelastic properties of -iron from first-principles

D Dragoni, D Ceresoli, N Marzari - Physical Review B, 2015 - APS
Physical Review B, 2015APS
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 …
We calculate the thermomechanical properties of -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.
American Physical Society
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