Zirconium under pressure: phase transitions and thermodynamics

@article{Schnell2006ZirconiumUP,
  title={Zirconium under pressure: phase transitions and thermodynamics},
  author={I. Schnell and R. Albers},
  journal={Journal of Physics: Condensed Matter},
  year={2006},
  volume={18},
  pages={1483-1494}
}
In this paper, the full-potential linearized augmented plane-wave (LAPW) method within the generalized gradient approximation (GGA) was used to calculate the effect of hydrostatic pressure at zero temperature on the 4d transition metal zirconium. For the hexagonal close-packed (hcp), omega (ω), and body-centred cubic (bcc) structures the enthalpy, H = E+pV, was calculated as a function of pressure p. We obtained an ω to bcc transition pressure of 28.2 GPa. Temperature-dependent contributions… Expand

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