Physics – Condensed Matter – Materials Science
Scientific paper
2005-12-19
Physics
Condensed Matter
Materials Science
34 pages, 13 figures, and 1 table
Scientific paper
10.1103/PhysRevB.73.104303
We compute the lattice-dynamical and thermal equation of state properties of ferromagnetic bcc iron using the first principles linear response linear-muffin-tin-orbital method in the generalized-gradient approximation. The calculated phonon dispersion and phonon density of states, both at ambient and high pressures, show good agreement with inelastic neutron scattering data. We find the free energy as a function of volume and temperature, including both electronic excitations and phonon contributions, and we have derived various thermodynamic properties at high pressure and temperature. The thermal equation of state at ambient temperature agrees well with diamond-anvil-cell measurements. We have performed detailed investigations on the behavior of various thermal equation of state parameters, such as the bulk modulus, the thermal expansivity, the Anderson-Gruneisen parameter, the Gruneisen ratio, and the heat capacity as function of temperature and pressure. A detailed comparison has been made with available experimental measurements, as well as results from similar theoretical studies on nonmagnetic bcc Tantalum.
Cohen Richard E.
Sha* Xianwei
No associations
LandOfFree
Lattice dynamics and thermodynamics of bcc iron at pressure: first-principles linear response study does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Lattice dynamics and thermodynamics of bcc iron at pressure: first-principles linear response study, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Lattice dynamics and thermodynamics of bcc iron at pressure: first-principles linear response study will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-661461