# Zirconium under pressure: phase transitions and thermodynamics

@article{Schnell2006ZirconiumUP, title={Zirconium under pressure: phase transitions and thermodynamics}, author={I. Schnell and R. 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… Expand

#### 32 Citations

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

- Chemistry, Medicine
- Journal 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. Expand

Ab initio thermodynamics of zirconium hydrides and deuterides

- Chemistry
- 2014

Abstract We report the results of a systematic ab initio study of the elastic and thermodynamic properties of γ -ZrH, δ - ZrH 1.5 , γ -ZrD, and δ -ZrD 1.5 . In addition, pure α -Zr as well as the e… Expand

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

- Chemistry
- 2010

Abstract Using the first-principles calculation based on density-functional theory (DFT), we investigate the pressure-induced phase transitions, electronic and elastic properties of Zr at 0 K. The… Expand

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

- Chemistry
- 2011

Abstract We have investigated the structures, phonon dispersions, phase transitions and thermodynamics of Zr from first-principles calculations. At zero temperature, α-Zr transforms to ω-Zr at 0.98… Expand

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

- 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… Expand

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

- Materials Science
- 2018

Abstract We study peculiarities of phase transitions in zirconium and properties of the high-temperature β -Zr phase. To get a more detailed understanding of the structure and thermodynamic… Expand

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

- Materials Science
- 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… Expand

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

- Materials Science, Medicine
- Scientific 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. Expand

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

- Materials Science
- 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… Expand

First-principles calculations of phase transition, elasticity, and thermodynamic properties for TiZr alloy

- Materials Science, Physics
- 2012

Abstract Structural transformation, pressure dependent elasticity behaviors, phonon, and thermodynamic properties of the equiatomic TiZr alloy are investigated by using first-principles… Expand

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