New phases of zinc under pressure from first principles

Abstract

A procedure for finding the many stable phases of an element under hydrostatic pressure p is discussed and applied to zinc. Five new phases are found with several different Bravais symmetries under the constraint of one atom per cell and their stabilities as functions of p calculated. The procedure seems generalizable to find all the phases in all Bravais symmetries in a given range of pressure. In particular fcc Zn, which is unstable at p = 0, is shown to be very stable above 320 kbar to at least 1000 kbar. In agreement with Müller et al. [Phys. Rev. B 60, 16448 (1999)], a rhombohedral (rh) phase is found to be stable at p = 0, and several more rh phases are found at pressures up to 320 kbar. The Gibbs free energies of all phases are evaluated as functions of p, and the pressures of thermodynamically favored phase transitions are found. The behavior of Zn is compared to similar behavior of vanadium, which also shows stable rh phases and cubic phase instability in a range of pressure; the bcc phase instability is also healed by additional pressure. © 2008 Springer.