The structural phase transition and elastic properties of zirconia under high pressure from first-principles calculations

• Published in: Solid state sciences Vol. 13; no. 5; pp. 938 - 943
• Main Authors: Ren, HaiSheng, Zhu, Bo, Zhu, Jun, Hao, YanJun, Yu, BaiRu, Li, YanHong
• Format: Journal Article
• Language: English
• Published: Issy-les-Moulineaux Elsevier Masson SAS 01.05.2011; Elsevier Masson
• Subjects: Accuracy; Approximation; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Condensed matter: structure, mechanical and thermal properties; Constant-composition solid-solid phase transformations: polymorphic, massive, and order-disorder; Cross-disciplinary physics: materials science; rheology; Debye temperature; Elastic constants; Elastic properties; Elasticity, elastic constants; Electron states; Exact sciences and technology; First-principles study; High-pressure and shock-wave effects in solids and liquids; Materials science; Mathematical analysis; Mechanical and acoustical properties of condensed matter; Mechanical properties of solids; Methods of electronic structure calculations; Phase diagrams and microstructures developed by solidification and solid-solid phase transformations; Phase transformations; Phase transition; Physics; Pseudopotentials; Zirconium dioxide; ZrO 2; ZrO 2; First-principles study; Elastic properties; Phase transition; High-pressure effects; Pressure effects; Enthalpy; Pseudopotential methods; Elasticity; Polycrystals; Phase transitions; Debye temperature; Zirconium oxide; Compressional waves; Generalized gradient approximation; Crystal structure; Strain rate; Elastic modulus; Elastic constants; Experimental data; Shear modulus; Phase transformations; Monoclinic lattices; APW calculations; High pressure; Strain wave; Zirconium; Ductile-brittle transitions; ZrO; Density functional method; Thermodynamic properties; Bulk modulus
• ISSN: 1293-2558; 1873-3085
• DOI: 10.1016/j.solidstatesciences.2011.02.013

The structural phase transition and elastic properties of monoclinic, orthoI and orthoII zirconium dioxide (ZrO 2) are investigated by using pseudopotential plane-wave methods within the Perdew–Burke–Ernzerhof (PBE) form of generalized gradient approximation (GGA). Our calculated equilibrium structural parameters of ZrO 2 are in good agreement with the available experimental data. On the basis of enthalpy versus pressure data obtained from our theoretical calculations for high pressure, we find that phase transition pressure from monoclinic to orthoI and orthoI to orthoII are ca. 7.94 GPa and 11.58 GPa, respectively, which are in good agreement with the experimental observations. Especially, the elastic properties of orthoII ZrO 2 under high pressure are studied for the first time. We note that the elastic constants, bulk moduli, shear moduli, compressional and shear wave velocities as well as Debye temperature of orthoII ZrO 2 increase monotonically with increasing pressure. By analyzing G/ B, the brittle-ductile behavior of ZrO 2 is assessed. In addition, polycrystalline elastic properties are also obtained successfully for a complete description of elastic properties. [Display omitted]