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Lattice Dynamics and Thermodynamics of Bcc Vanadium at High Pressures

Published online by Cambridge University Press:  26 February 2011

Xianwei Sha  and
R. E. Cohen
Xianwei Sha
Affiliation:
[email protected], Carnegie Institution of Washington, 5251 Broad Branch Road, NW, Washington, DC, 20015, United States
R. E. Cohen
Affiliation:
[email protected], Carnegie Institution of Washington, 5251 Broad Branch Road, NW, Washington,, DC, 20015, United States
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Abstract

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.

Keywords

Vsimulationneutron scattering
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 987: Symposium PP – Materials Research at High Pressure , 2006 , 0987-PP05-08
Copyright
Copyright © Materials Research Society 2007

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References

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