Jove
Visualize
联系我们
JoVE
x logofacebook logolinkedin logoyoutube logo
关于 JoVE
概览领导团队博客JoVE 帮助中心
作者
出版流程编辑委员会范围与政策同行评审常见问题投稿
图书馆员
用户评价订阅访问资源图书馆顾问委员会常见问题
研究
JoVE JournalMethods CollectionsJoVE Encyclopedia of Experiments存档
教育
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab Manual教师资源中心教师网站
使用条款与条件
隐私政策
政策

相关概念视频

Theory of Metallic Conduction01:17

Theory of Metallic Conduction

1.3K
The conduction of free electrons inside a conductor is best described by quantum mechanics. However, a classical model makes predictions close to the results of quantum mechanics. It is called the theory of metallic conduction.
In this theory, Newton's second law of motion is used to determine the acceleration of an electron in the presence of an applied electric field. Then, its velocity is expressed via this acceleration.
An electron moves through the crystal, containing positive ions,...
1.3K
Band Theory02:35

Band Theory

15.0K
When two or more atoms come together to form a molecule, their atomic orbitals combine and molecular orbitals of distinct energies result. In a solid, there are a large number of atoms, and therefore a large number of atomic orbitals that may be combined into molecular orbitals. These groups of molecular orbitals are so closely placed together to form continuous regions of energies, known as the bands.
The energy difference between these bands is known as the band gap.
Conductor, Semiconductor,...
15.0K
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

26.2K
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
Calculations of Electric Potential II01:27

Calculations of Electric Potential II

1.6K
An electric dipole is a system of two equal but opposite charges, separated by a fixed distance. This system is used to model many real-world systems, including atomic and molecular interactions. One of these systems is the water molecule, but only under certain circumstances. These circumstances are met inside a microwave oven, where electric fields with alternating directions make the water molecules change orientation. This vibration is equivalent to heat at the molecular level.
Consider a...
1.6K

您也可能阅读

相关文章

通过共同作者、期刊和引用图与本文相关的文章。

排序
Same author

Machine-Learning Framework for Designing Stable Interfaces in All-Solid-State Lithium-Ion Batteries.

Advanced science (Weinheim, Baden-Wurttemberg, Germany)·2026
Same author

Temperature dependence of O solubility in liquid Na by atomistic simulation of Na(l)-Na<sub>2</sub>O(s) interfaces using corrected machine learning potential: a step towards simulating Na combustion.

Physical chemistry chemical physics : PCCP·2023
Same author

Accurate and Efficient Calculation of the Solution Enthalpy and Diffusivity of Solutes in Liquid Metals Using Machine Learning Potential.

Journal of chemical theory and computation·2022
Same author

Correction methods for first-principles calculations of the solution enthalpy of gases and compounds in liquid metals.

Physical chemistry chemical physics : PCCP·2021

相关实验视频

Updated: Jun 12, 2025

Quantitative Atomic-Site Analysis of Functional Dopants/Point Defects in Crystalline Materials by Electron-Channeling-Enhanced Microanalysis
07:24

Quantitative Atomic-Site Analysis of Functional Dopants/Point Defects in Crystalline Materials by Electron-Channeling-Enhanced Microanalysis

Published on: May 10, 2021

5.9K

通过线性化的多带嵌入式原子方法潜能计算金属中的杂质扩散率的有效计算.

Sehyeok Park1, Takuji Oda1

  • 1Department of Nuclear Engineering, Seoul National University, 1 Gwanak-ro, Gwanak-gu, Seoul 08826, Republic of Korea. oda@snu.ac.kr.

Physical chemistry chemical physics : PCCP
|June 11, 2025
PubMed
概括

我们介绍了线性多频段EAM (LMB-EAM),这是模拟金属中的杂质扩散的新计算方法. 与传统方法 (包括同位素效应) 相比,LMB-EAM提供了更高的准确性,具有高效的计算性能.

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
  • 化学工程是化学工程的重要组成部分.

背景情况:

  • 金属中的杂质扩散性对于材料性能和完整性至关重要.
  • 使用实证潜力 (例如,EAMs) 的传统分子动力学 (MD) 模拟缺乏准确性,特别是在同位素效应方面.
  • 机器学习 (ML) 潜能提供高精度,但在计算上昂贵.

研究的目的:

  • 开发一种准确且计算效率高的方法来模拟金属中的杂质扩散性.
  • 引入和验证线性化多频段EAM (LMB-EAM) 用于杂质扩散计算.
  • 为构建固体金属准确的潜在模型提供指导.

主要方法:

  • 开发了一个扩展的嵌入式原子方法 (EAM) 潜力,称为线性化多频段EAM (LMB-EAM).
  • 使用强力匹配方法与第一原则计算数据和规范化构建LMB-EAM.
  • 在体中心立方 (bcc-W) 中对 (H) 扩散和在液态 (Na) 中对氧 (O) 扩散进行验证的LMB-EAM性能.

主要成果:

  • 使用最少的训练数据构建了LMB-EAM.
  • 与传统的经验潜力相比,LMB-EAMs表现出更高的性能.

更多相关视频

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

8.4K
Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
13:56

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

7.6K

相关实验视频

Last Updated: Jun 12, 2025

Quantitative Atomic-Site Analysis of Functional Dopants/Point Defects in Crystalline Materials by Electron-Channeling-Enhanced Microanalysis
07:24

Quantitative Atomic-Site Analysis of Functional Dopants/Point Defects in Crystalline Materials by Electron-Channeling-Enhanced Microanalysis

Published on: May 10, 2021

5.9K
Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

8.4K
Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
13:56

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

7.6K
  • 计算的扩散系数,包括同位素效应,具有合理的准确性,超过经验潜力,接近ML潜力的准确性.
  • 结论:

    • 对于杂质扩散模拟,LMB-EAM提供了准确性和计算效率之间的平衡.
    • 该方法准确地捕捉了杂质扩散中的同位素效应.
    • 结果指导了材料模拟改进的潜在模型的开发.