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Article overview
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First-principles thermal equation of state and thermoelasticity for hcp Fe under high pressures | | Xianwei Sha
; R. E. Cohen
; | | Date: |
1 Aug 2007 | | Abstract: | We investigate the equation of state and elastic properties of nonmagnetic
hcp iron at high pressures and high temperatures using the first principles
linear response linear-muffin-tin-orbital method in the generalized-gradient
approximation. We calculate the Helmholtz free energy as a function of volume,
temperature, and volume-constrained strain, including the electronic excitation
contributions from band structures and lattice vibrational contributions from
quasi-harmonic lattice dynamics. We perform detailed investigations on the
behavior of elastic moduli and equation of state properties as a function of
temperature and pressure, including the pressure-volume equation of state, bulk
modulus, the thermal expansion coefficient, the Gruneisen ratio, and the shock
Hugoniots. A detailed comparison has been made with available experimental
measurements and theoretical predictions. | | Source: | arXiv, 0708.0183 | | Services: | Forum | Review | PDF | Favorites | |
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