Lattice dynamics and thermodynamics of bcc vanadium at high pressures

Details Lattice dynamics and thermodynamics of bcc vanadium at high pressures Lattice dynamics and thermodynamics of bcc vanadium at high pressures

2006-12-13

arxiv.org/abs/cond-mat/0612338v1

Physics

Condensed Matter

Materials Science

11 pages, 4 figures

Scientific paper

We investigate the lattice dynamics and thermodynamics of nonmagnetic bcc vanadium as a function of temperature and pressure, using the first principles linear response linear-muffin-tin-orbital method. The calculated phonon density of states (DOS) show strong temperature dependence, different from inelastic neutron scattering measurements where the phonon DOS show little change from room temperature up to 1273 K. We obtain the Helmholtz free energy including both electronic and phonon contributions and calculate various equation of state properties such as the bulk modulus and the thermal expansion coefficient. A detailed comparison has been made with available experimental measurements.

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