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相关概念视频

Trends in Lattice Energy: Ion Size and Charge02:54

Trends in Lattice Energy: Ion Size and Charge

23.9K
An ionic compound is stable because of the electrostatic attraction between its positive and negative ions. The lattice energy of a compound is a measure of the strength of this attraction. The lattice energy (ΔHlattice) of an ionic compound is defined as the energy required to separate one mole of the solid into its component gaseous ions. For the ionic solid sodium chloride, the lattice energy is the enthalpy change of the process:
23.9K
Ionic Bonding and Electron Transfer02:48

Ionic Bonding and Electron Transfer

41.5K
Ions are atoms or molecules bearing an electrical charge. A cation (a positive ion) forms when a neutral atom loses one or more electrons from its valence shell, and an anion (a negative ion) forms when a neutral atom gains one or more electrons in its valence shell. Compounds composed of ions are called ionic compounds (or salts), and their constituent ions are held together by ionic bonds: electrostatic forces of attraction between oppositely charged cations and anions. 
41.5K
Molecular and Ionic Solids02:54

Molecular and Ionic Solids

17.1K
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...
17.1K
Metallic Solids02:37

Metallic Solids

18.4K
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....
18.4K

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相关实验视频

Updated: Jun 27, 2025

Solid-state Graft Copolymer Electrolytes for Lithium Battery Applications
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机器学习加速的第一原则研究原子配置和离子扩散在Li10GeP2S12固体电解质.

Changlin Qi1,2, Yuwei Zhou1,3, Xiaoze Yuan2,4

  • 1State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001, China.

Materials (Basel, Switzerland)
|April 27, 2024
PubMed
概括

拉索方法有效地预测了硫化固体电解质的稳定结构. 不同的原子配置显著影响离子扩散,这对于全固态电池的开发至关重要.

关键词:
基于欧瓦尔德总和的静电能量.Li10GeP2S12 固体电解质的使用一开始的分子动力学.第一个原则是计算.基于机器学习和主动学习的LAsou方法

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In Situ Neutron Powder Diffraction Using Custom-made Lithium-ion Batteries
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Focused Ion Beam Fabrication of LiPON-based Solid-state Lithium-ion Nanobatteries for In Situ Testing
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相关实验视频

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科学领域:

  • 材料科学 材料科学 材料科学
  • 固态化学 固态化学
  • 计算材料科学科学 计算材料科学

背景情况:

  • 硫酸 (LGPS) 是所有固态电池的关键固体电解质.
  • LGPS属性取决于地面状态结构,但由于现场的混乱和部分占用而产生了许多配置.
  • 目前用于识别稳定结构的方法是计算密集的.

研究的目的:

  • 为了有效地预测LGPS最稳定的原子配置.
  • 为了研究不同配置对离子扩散的影响.
  • 评估LAsou方法用于材料发现.

主要方法:

  • 使用基于机器学习和主动学习的LAsou方法与第一原则计算相结合.
  • 采用ab initio分子动力学研究离子扩散从500-900K.
  • 使用静电能标准选候选结构.

主要成果:

  • 成功预测了最稳定的LGPS配置.
  • 证明原子配置和离子分布显著影响离子扩散.
  • 在不同的结构中观察到离子扩散系数的变化.

结论:

  • 拉苏方法对于预测稳定的固体电解质结构是有效的.
  • LGPS结构显著影响离子的移动性,影响电池性能.
  • 拉索加速了理论计算,并帮助设计新的固体电解质.