Zirconium under pressure: phase transitions and thermodynamics

  title={Zirconium under pressure: phase transitions and thermodynamics},
  author={Ilan Schnell and Robert C. Albers},
  journal={Journal of Physics: Condensed Matter},
  pages={1483 - 1494}
  • I. Schnell, R. Albers
  • Published 17 January 2006
  • Materials Science
  • Journal of Physics: Condensed Matter
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… 

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