Abstract
Using the projector augmented wave (PAW) within the Perdew–Burke–Ernzerhof (PBE)form of the generalized gradient approximation (GGA), we investigate the effect ofhydrostatic pressure on the structures of zirconium metal at zero temperature. We obtainthe transition at around 26.8 GPa, which is in excellent agreement with the experimental values. We also findthat the ω phase is most stable at 0 K and 0 GPa. This conclusion is supported byfirst-principles calculations of Schell et al and Jona et al. The elastic constants ofω-Zr under high pressures are calculated for the first time. We find that the compressionaland shear wave velocities increase monotonically with increasing pressure and the resultsare in good agreement with the available experimental data. The pressure dependences ofthree anisotropies of elastic waves are also presented.
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