Phonon instability and structural phase transition in Vanadium under high pressure

Abstract

Results of the first-principles calculations are presented for the group-VB metals V, Nb and Ta up to couple of megabar pressure. An unique structural phase transition sequence BCC-->(at 60 GPa) rhombohedral (angle=110.5 degree)-->(at ~ 160 GPa)rhombohedral(angle=108.5 degree)--> (at ~ 430 GPa) BCC is predicted in V. We also find that BCC-V becomes mechanically and vibrationally unstable at around 112 GPa pressure. Similar transitions are absent in Nb and Ta.

16 pages, 4 figures

References in corpus (1)

• Phonons and related properties of extended systems from density-functional perturbation theory

Cited by in corpus (3)

• Stability of rhombohedral phases in vanadium at high-pressure and high-temperature: first-principles investigations
• Pressure-induced structural phase transition of vanadium: A revisit from the perspective of ensemble theory
• Hydrogen Dissociation and Diffusion on Transition Metal(=Ti,Zr,V,Fe,Ru,Co,Rh,Ni,Pd,Cu,Ag)-doped Mg(0001) Surfaces