多阴极氧化物可控制的晶体相
Takafumi Ogawa1, Makoto Tanaka2, Naoki Kawashima2
1Nanostructures Research Laboratory, Japan Fine Ceramics Center, 2-4-1 Mutsuno, Atsuta-ku, Nagoya, Aichi, 456-8587, Japan.
Advanced science (Weinheim, Baden-Wurttemberg, Germany)
|April 26, 2025
概括
研究人员绘制了多离子稀土酸盐晶体相,揭示了立方体,六角形和正方形结构. 机器学习有助于预测用于设计先进氧化物材料的稳定阶段.
科学领域:
- 材料科学 材料科学 材料科学
- 固态化学 固态化学
- 晶体学 晶体学是指结晶学.
背景情况:
- 多离子氧化物对于固态应用至关重要,因为它们的功能多样化.
- 庞大的组成和结构复杂性限制了对这些材料的系统探索和合理设计.
- 目前的材料发现依赖于在各种合成条件下分散的组成.
研究的目的:
- 构建一个全面的结晶相图,多阴位稀土泰坦酸盐.
- 了解不同晶体相 (立方,六角,正方形) 的出现和特征.
- 开发一种机器学习方法,用于稳定氧化物相的预测性探索.
主要方法:
- 实验合成和表征多酸稀土酸盐.
- 进行X射线衍射,电子显微镜,以及用于分析晶体结构的第一原则计算.
- 开发和应用机器学习程序用于阶段地图的构建.
主要成果:
- 一个结晶相图显示立方,六角和正方形相,取决于组成和温度.
- 观察和描述了不同阶段晶体结构的系统变化.
- 配置与相位边界相关,支持实验观测.
结论:
- 这项研究建立了对多电位稀土泰坦酸盐相位形成的系统理解.
- 机器学习能够有效地预测大型组成空间内的稳定晶体相.
- 这些发现有助于合理设计具有理想结构的多离子氧化物,用于先进的应用.
相关概念视频
Ionic Crystal Structures
13.9K
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...
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...
13.9K
Structures of Solids
13.5K
Solids in which the atoms, ions, or molecules are arranged in a definite repeating pattern are known as crystalline solids. Metals and ionic compounds typically form ordered, crystalline solids. A crystalline solid has a precise melting temperature because each atom or molecule of the same type is held in place with the same forces or energy. Amorphous solids or non-crystalline solids (or, sometimes, glasses) which lack an ordered internal structure and are randomly arranged. Substances that...
13.5K
Crystal Field Theory - Octahedral Complexes
25.7K
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...
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...
25.7K
Metallic Solids
18.0K
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...
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and...
18.0K
Lattice Centering and Coordination Number
9.4K
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...
Types of Unit Cells
Imagine taking a large number of identical...
9.4K
Crystal Field Theory - Tetrahedral and Square Planar Complexes
40.7K
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...
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...
40.7K


