First-principles thermal equation of state and thermoelasticity for hcp Fe under high pressures
| dc.creator | Sha, Xianwei | |
| dc.creator | Cohen, R. E. | |
| dc.date | 2007-08-01 | |
| dc.date.accessioned | 2026-07-07T08:21:44Z | |
| dc.date.available | 2026-07-07T08:21:44Z | |
| dc.description | 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. | |
| dc.identifier | https://arxiv.org/abs/0708.0183 | |
| dc.identifier | http://arxiv.org/abs/0708.0183 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/135418 | |
| dc.subject | Other Condensed Matter | |
| dc.title | First-principles thermal equation of state and thermoelasticity for hcp Fe under high pressures | |
| dc.type | text |