# Zirconium under pressure: phase transitions and thermodynamics

@article{Schnell2006ZirconiumUP, title={Zirconium under pressure: phase transitions and thermodynamics}, author={Ilan Schnell and Robert C. Albers}, journal={Journal of Physics: Condensed Matter}, year={2006}, volume={18}, pages={1483 - 1494} }

In this paper, the full-potential linearized augmented plane-wave (LAPW) method within the generalized gradient approximation (GGA) was used to calculate the effect of hydrostatic pressure at zero temperature on the 4d transition metal zirconium. For the hexagonal close-packed (hcp), omega (ω), and body-centred cubic (bcc) structures the enthalpy, H = E+pV, was calculated as a function of pressure p. We obtained an ω to bcc transition pressure of 28.2 GPa. Temperature-dependent contributions…

## 32 Citations

Phase transition and elastic constants of zirconium from first-principles calculations

- GeologyJournal of physics. Condensed matter : an Institute of Physics journal
- 2008

The projector augmented wave within the Perdew-Burke-Ernzerhof form of the generalized gradient approximation (GGA) is used and it is found that the compressional and shear wave velocities increase monotonically with increasing pressure and the results are in good agreement with the available experimental data.

First-principles study on the structural stabilities, electronic and elastic properties for zirconium under pressure

- Materials Science
- 2010

Density functional study of the phase diagram and thermodynamic properties of Zr

- Physics, Materials Science
- 2011

First-principles calculations of phase transition, elastic modulus, and superconductivity under pressure for zirconium

- Materials Science, Physics
- 2011

The elasticity, dynamic properties, and superconductivity of α, ω, and β Zr upon compression are investigated by using first-principles methods. Our calculated elastic constants, elastic moduli, and…

Evaluation of the structure and properties for the high-temperature phase of zirconium from the atomistic simulations

- Materials ScienceComputational Materials Science
- 2018

Tight-binding calculations of the elastic constants and phonons of hcp Zr: Complications due to anisotropic stress and long-range forces

- Physics
- 2006

We have calculated the phonons and elastic constants of zirconium in the hexagonal-close-packed hcp crystal structure using the Naval Research Laboratory NRL empirical tight-binding TB approach; the…

Pressure effect on stabilities of self-Interstitials in HCP-Zirconium

- ChemistryScientific reports
- 2014

The pressure effect on the stabilities of SIAs is investigated using first-principles calculations based on density-functional theory and it is found that the pressure greatly affects the stability of the SIAs.

A first-principles study of the avalanche pressure of alpha zirconium

- Materials Science, Geology
- 2016

We investigate the stability of a monovacancy in alpha zirconium under various strains and pressures by examining the vacancy formation energy through first-principles calculations. There is a…

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