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

• Published in: Journal of physics. Condensed matter Vol. 20; no. 23; p. 235230
• Main Authors: Hao, Yan-Jun, Zhang, Lin, Chen, Xiang-Rong, Li, Ying-Hua, He, Hong-Liang
• Format: Journal Article
• Language: English
• Published: Bristol IOP Publishing 11.06.2008; Institute of Physics
• Subjects: Condensed matter: electronic structure, electrical, magnetic, and optical properties; Condensed matter: structure, mechanical and thermal properties; Elasticity, elastic constants; Electron states; Equations of state, phase equilibria, and phase transitions; Exact sciences and technology; Mechanical and acoustical properties of condensed matter; Mechanical properties of solids; Methods of electronic structure calculations; Physics; Solid-solid transitions; Specific phase transitions; Elastic constants; Pressure effects; Phase transformations; Elastic waves; High pressure; Strain wave; Zirconium; Anisotropy; Hydrostatic pressure; Density functional method; Compressional waves; Generalized gradient approximation; Strain rate
• ISSN: 0953-8984; 1361-648X
• DOI: 10.1088/0953-8984/20/23/235230

Using the projector augmented wave (PAW) within the Perdew-Burke-Ernzerhof (PBE) form of the generalized gradient approximation (GGA), we investigate the effect of hydrostatic pressure on the structures of zirconium metal at zero temperature. We obtain the [Formula: see text] transition at around 26.8 GPa, which is in excellent agreement with the experimental values. We also find that the ω phase is most stable at 0 K and 0 GPa. This conclusion is supported by first-principles calculations of Schell et al and Jona et al. The elastic constants of ω-Zr under high pressures are calculated for the first time. We find that the compressional and shear wave velocities increase monotonically with increasing pressure and the results are in good agreement with the available experimental data. The pressure dependences of three anisotropies of elastic waves are also presented.