Molecular dynamics calculations of anharmonic properties of the vibrational spectrum of BCC zirconium under pressure

Abstract

The structural stability and lattice dynamics of the high-pressure bcc phase of Zr at a constant temperature T = 500 K are studied for various volumes using molecular dynamics simulation with the Animalu pair pseudopotential. Dispersion curves of the vibrational spectrum calculated by the molecular dynamics method for various volumes are compared to the phonon spectrum obtained in the harmonic approximation. It is demonstrated that, as the volume decreases, all frequencies of the vibrational spectrum increase gradually and bcc zirconium remains strongly anharmonic along all high-symmetry directions of the Brillouin zone over the entire range of volumes studied. The strongly anharmonic N T1 phonon is significantly softened near the point of structural instability of bcc-Zr at T = 500 K and V = 0.87V 0. As the volume decreases to V = 0.73V 0 under pressure, the anharmonic corrections for this phonon decrease by almost an order of magnitude and the phonons near the H point of the Brillouin zone become anharmonic. The damping of the T 1 phonon mode along the [110] direction is calculated as a function of pressure.