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First-principle Calculations of Piezoelectric Properties and Research on Damping Model of Piezoelectric Effect-based Composites
Author: WangJiaZuo
Tutor: HuangZhiXiong
School: Wuhan University of Technology
Course: Composite materials science
Keywords: First-principles Piezoelectric properties Damping energy ANSYS
CLC: TM282
Type: Master's thesis
Year: 2010
Downloads: 139
Quote: 0
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Abstract
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Lead zirconate titanate (PZT) having a perovskite type structure is a binary continuous solid solution of PbZrO3 and PbTiO3. PZT piezoelectric ceramic having a high phase transition field strength, the energy storage density and a low dielectric constant, dielectric loss, and used for production of the capacitor and the transducer, and is widely used in the recent damping composite material. Present their research focused on multi-composites and piezoelectric dielectric characterization of few studies on the establishment of the piezoelectric material performance of electromechanical coupling intuitive characterization of its the force electric conversion model; PZT solid solution with unit PbZrO3 anti-ferroelectric body phase boundary MPB (morphotropic phase boundary, MPB) near nature approximation. This paper based on the first principles of the density functional theory, the use of open source software package ABINIT universal quantum chemical calculations study PbZrO3 crystals (orthorhombic system, space group Pbam) piezoelectric properties; through finite element analysis software ANSYS module piezoelectric ceramic materials commonly used in the form of multi-physical field - electromechanical coupling field analysis, the strain and the output voltage characteristics provide the basis for the piezoelectric material electromechanical energy conversion model further establish. Select the the truncated kinetic energy 8Hartree, k point 4 × 4 × 4Monkhorst-Pack grid sampling result of convergence, first-principles calculation the get energy band diagram, the total density of states, the results show that the PbZrO3 of the bottom of the conduction band and the valence band top are R point in simple Brillouin zone (Brillouin zone), with semiconductor crystals for the bandgap 0.1ev the narrow gap - using the local density approximation (local density approximation, LDA), and compared with the experimental values ??low bandgap value; strong orbital hybridization between d and p electrons of the O atoms of the Zr atom, a short-range repulsive force is suppressed so that the piezoelectric be stabilized. Further calculation to obtain the elastic tensor C11 0.5107036 × 102GPa, piezoelectric constant E33 = -0.00580912 C/m2 symmetry matches the inherent polarization of the calculated results with the space group Pbam; show a higher material hardness, good piezoelectric properties. The calculation method has preferably may be dependent, to a certain extent on the interpretation of the microscopic mechanism of the calculation result produced by the piezoelectric properties. ANSYS direct coupling simulation analysis, intuitive description of the piezoelectric properties of piezoelectric ceramic thin film materials: one-way vibration mode, the the film maximum displacement of 0.255 × 10-10m in the metal plate is located in the ceramic thin film interface, the maximum voltage 58.51mA surface displacement is proportional to the voltage on the film, and thus constitute a composite system power electric conversion mechanisms foundation. This study makes it possible interpretation of the composite system energy dissipation mechanism fundamentally.
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CLC: > Industrial Technology > Electrotechnical > Electrical materials > Electric and ceramic materials > Piezoelectric ceramics
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