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相关概念视频

Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

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Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
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Lattice Centering and Coordination Number02:33

Lattice Centering and Coordination Number

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The structure of a crystalline solid, whether a metal or not, is best described by considering its simplest repeating unit, which is referred to as its unit cell. The unit cell consists of lattice points that represent the locations of atoms or ions. The entire structure then consists of this unit cell repeating in three dimensions. The three different types of unit cells present in the cubic lattice are illustrated in Figure 1.
Types of Unit Cells
Imagine taking a large number of identical...
9.5K
Ionic Crystal Structures02:42

Ionic Crystal Structures

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Ionic crystals consist of two or more different kinds of ions that usually have different sizes. The packing of these ions into a crystal structure is more complex than the packing of metal atoms that are the same size.
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
14.1K
Metallic Solids02:37

Metallic Solids

18.3K
Metallic solids such as crystals of copper, aluminum, and iron are formed by metal atoms. The structure of metallic crystals is often described as a uniform distribution of atomic nuclei within a “sea” of delocalized electrons. The atoms within such a metallic solid are held together by a unique force known as metallic bonding that gives rise to many useful and varied bulk properties.
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability....
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Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

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Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
26.2K
Valence Bond Theory02:42

Valence Bond Theory

8.5K
Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
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Characterization of Full Set Material Constants and Their Temperature Dependence for Piezoelectric Materials Using Resonant Ultrasound Spectroscopy
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在四角形 PZTT 中的局部原子分布

Junyu Niu1, Chong Li2, Zengzhe Xi1

  • 1Xi'an Structure-Function Materials International Science and Technology Cooperation Base, School of Materials and Chemical Engineering, Xi'an Technological University, Xi'an 710021, Shaanxi, China. zzhxi@xatu.edu.cn.

Physical chemistry chemical physics : PCCP
|November 22, 2024
PubMed
概括

这项研究揭示了酸酸 (PZT) 中的局部原子排列如何影响其压电性质. 了解PZT超级电池中的颜色对称性为高压电率提供了新的见解.

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科学领域:

  • 材料科学 材料科学 材料科学
  • 凝聚物质物理学 凝聚物质物理学
  • 计算材料科学科学 计算材料科学

背景情况:

  • 硫酸 (PZT) 中的压电对于设备应用至关重要.
  • 以前的研究经常忽视了局部原子分布对PZT内在压电的影响.

研究的目的:

  • 通过关注局部原子分布,阐明四角形PZT的内在压电性.
  • 调查颜色对称性在确定PZT压电特性中的作用.

主要方法:

  • 用密度函数理论 (DFT) 来计算电子,声声结构和压电的第一原则.
  • 采用基于颜色对称性的超级细胞方法来分析22种不同的原子分布.
  • 应用经典的蒙特卡洛方法来研究在形态相边界 (MPB) 的宏观性质.

主要成果:

  • 在x=0.5时达到957 pm/V的高压电系数 (d33) 和在x=0.5时达到893 pm/V的高压电系数 (d33).
  • 确定了与颜色对称性相关的声子振动模式的显著差异,低对称性超级细胞表现出更柔软的模式.
  • 在电子结构中观察到共价键的减弱和重定向,与自由能平坦化和高压电性相关.

结论:

  • 颜色对称性是PZT超级细胞中局部原子分布的有效描述.
  • 由于颜色对称性被打破而产生的软音声模式是新发现的高压电源.
  • 这种方法为理解PZT中的域壁和相界提供了新的视角.