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相关概念视频

Metallic Solids02:37

Metallic Solids

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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....
18.3K
Structures of Solids02:22

Structures of Solids

14.0K
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...
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Molecular and Ionic Solids02:54

Molecular and Ionic Solids

17.0K
Crystalline solids are divided into four types: molecular, ionic, metallic, and covalent network based on the type of constituent units and their interparticle interactions.
Molecular Solids
Molecular crystalline solids, such as ice, sucrose (table sugar), and iodine, are solids that are composed of neutral molecules as their constituent units. These molecules are held together by weak intermolecular forces such as London dispersion forces, dipole-dipole interactions, or hydrogen bonds, which...
17.0K
Network Covalent Solids02:18

Network Covalent Solids

13.4K
Network covalent solids contain a three-dimensional network of covalently bonded atoms as found in the crystal structures of nonmetals like diamond, graphite, silicon, and some covalent compounds, such as silicon dioxide (sand) and silicon carbide (carborundum, the abrasive on sandpaper). Many minerals have networks of covalent bonds.
To break or to melt a covalent network solid, covalent bonds must be broken. Because covalent bonds are relatively strong, covalent network solids are typically...
13.4K
Lattice Centering and Coordination Number02:33

Lattice Centering and Coordination Number

9.6K
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...
9.6K
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

26.3K
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...
26.3K

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Updated: Jun 15, 2025

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
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固体溶液中--合金的第一原则数据,具有体中心立方体结构.

Massimiliano Lupo Pasini1, German Samolyuk2, Markus Eisenbach3

  • 1Oak Ridge National Laboratory, Computational Sciences and Engineering Division, Oak Ridge, 37831, USA. lupopasinim@ornl.gov.

Scientific data
|August 22, 2024
PubMed
概括

开源数据集为耐火合金-,-,-,-和-提供密度功能理论 (DFT) 计算结果. 这些数据集详细介绍了各种原子配置的基态属性和几何优化步骤.

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科学领域:

  • 材料科学 材料科学 材料科学
  • 计算材料科学科学 计算材料科学
  • 固态物理 固态物理

背景情况:

  • 耐火合金如-,-和-对于高温应用至关重要.
  • 了解这些合金的基态特性对于预测其性能和稳定性至关重要.
  • 密度函数理论 (DFT) 是一种强大的计算工具,用于在原子层面研究材料特性.

研究的目的:

  • 为二进制 (NbTa,NbV,TaV) 和三进制 (NbTaV) 耐火合金提供DFT计算的开源数据集.
  • 系统地探索这些合金的整个组成范围的基本状态属性.
  • 为众多原子配置发布关于几何优化步骤的详细信息.

主要方法:

  • 使用维也纳 Ab-Initio 模拟包 (VASP) 进行第一原则 DFT 计算.
  • 用于二元和三元合金系统的化学成分的统一采样.
  • 在体中心立方 (BCC) 格子上为每个组成生成100个随机的原子排列.
  • 对所有计算的原子配置进行了几何优化.

主要成果:

  • 为每个二元合金生成了31个组成的3,100个随机配置的数据集.
  • 为105种组合的10500个随机结构生成数据集,用于三元合金.
  • 发布的数据包括每个原子配置的详细的逐步几何优化信息.

结论:

  • 开源数据集有助于进一步研究耐火BCC合金的特性.
  • 综合采样方法确保了构成和配置空间的广泛覆盖.
  • 这些数据集是材料科学家和计算物理学家的宝贵资源.