Αποτελέσματα Αναζήτησης
15 Απρ 2017 · The structural, mechanical and thermodynamic properties of ZrO 2 polymorphs (namely, monoclinic (P 2 1/c), tetragonal (P 4 2/nmc), cubic (F m 3 ¯ m), and orthorhombic (Pbca and Pnma)) are investigated systematically by employing DFT functionals (LDA, PBE and PW91).
- Structures, Phase Transition, Elastic Properties of SnO2 From First-Principles Analysis
An estimate of the zero-temperature transition pressure...
- First-principles Study of Structural, Optical and Elastic Properties of Cubic HfO2
The space group of cubic HfO 2 is Fm3m and the local...
- In Vitro Performance of Zirconia and Titanium Implant/Abutment Systems for Anterior Application
Methods. Eight groups of implant–abutment combinations (n =...
- Phase Transitions and Elasticity in Zirconia
It has been demonstrated recently that very accurate ground...
- Theoretical Calculations of Thermodynamic Properties of Tetragonal ZrO2
The thermodynamic properties of tetragonal-ZrO 2 (t-ZrO 2)...
- The Detailed Orbital-Decomposed Electronic Structures of Tetragonal ZrO2
The optimized crystal structure of the tetragonal ZrO 2 is...
- In Fluorite Phase
The ground state properties of ZrO 2, HfO 2 and ThO 2 are...
- A DFT Study
The electronic, elastic constants and optical properties of...
- Structures, Phase Transition, Elastic Properties of SnO2 From First-Principles Analysis
ZrO2 is Baddeleyite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zr4+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing ZrO7 pentagonal bipyramids.
ZrO₂ is Baddeleyite structured and crystallizes in the monoclinic P2₁/c space group. Zr⁴⁺ is bonded to seven O²⁻ atoms to form a mixture of distorted corner and edge-sharing ZrO₇ pentagonal bipyramids. There are a spread of Zr-O bond distances ranging from 2.06-2.26 Å. There are two inequivalent O²⁻ sites. In the first O²⁻ site, O²⁻ is bonded in a distorted trigonal non ...
16 Απρ 2020 · In this article, we report the structural and optical properties of zirconium oxide (ZrO 2) nanoparticles synthesized via chemical co-precipitation method. The effect of calcination temperature on structural and optical properties of ZrO 2 nanoparticles is investigated through XRD, FESEM, EDX, FTIR, UV–Vis absorption, fluorescence emission ...
27 Οκτ 2021 · The electronic structures and optical properties of the monoclinic ZrO2 (m-ZrO2) are investigated by means of first-principles local d. approxn. (LDA) + U approach. Without on-site Coulomb interactions, the band gap of m-ZrO2 is 3.60 eV, much lower than the exptl. value (5.8 eV).
ZrO2 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Zr4+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.09 Å) and four longer (2.44 Å) Zr–O bond lengths.
ZrO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing ZrO6 octahedra.
