期刊
PHYSICAL REVIEW B
卷 91, 期 10, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.91.104105
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资金
- Swiss National Science Foundation (SNSF) [200021-143636]
- Seventh Framework Programme MINTWELD Collaborative Project
- Swiss National Supercomputing Centre (CSCS) [s337]
- Swiss National Science Foundation (SNF) [200021_143636] Funding Source: Swiss National Science Foundation (SNF)
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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