Pressure and temperature effects on the Γ, N and L-phonons in zirconium

Abstract

The effective potentials for the E_2g,-phonon at the T point of the Brillouin zone of hep Zr, the transverse N- and longitudinal L-phonons of bcc Zr are calculated for different pressures by the “frozen phonon” method. The temperature and pressure dependences of the phonon frequencies are studied within the framework of a modified pseudo-harmonic approximation. The results obtained are in good agreement with the experimental ones. The stability of the hep, bec and ω phases of zirconium at different temperatures and pressures is discussed.

Key Words:

• Phonon
• Phase transitions
• Zirconium
• Structure