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相关概念视频

Elastic Strain Energy for Shearing Stresses01:20

Elastic Strain Energy for Shearing Stresses

185
As discussed in previous lessons, strain energy in a material is the energy stored when it is elastically deformed, a concept crucial in materials science and mechanical engineering. This energy results from the internal work done against the cohesive forces within the material. When a material undergoes shearing stress and corresponding shearing strain, the strain energy density, which is the energy stored per unit volume, is calculated. Within the elastic limit, where the stress is...
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Molecular Kinetic Energy01:21

Molecular Kinetic Energy

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The word "gas" comes from the Flemish word meaning "chaos," first used to describe vapors by the chemist J. B. van Helmont. Consider a container filled with gas, with a continuous and random motion of molecules. During collisions, the velocity component parallel to the wall is unchanged, and the component perpendicular to the wall reverses direction but does not change in magnitude. If the molecule’s velocity changes in the x-direction, then its momentum is changed.
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相关实验视频

Updated: Jul 1, 2025

Author Spotlight: Enhancing Cryo-Electron Microscopy by Automated Data Collection and Analysis Techniques
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通过在潜在能量表面上指纹空间集成加速结构优化.

Shuo Tao1, Xuecheng Shao1, Li Zhu1

  • 1Department of Physics, Rutgers University, Newark, New Jersey 07102, United States.

The journal of physical chemistry letters
|March 13, 2024
PubMed
概括
此摘要是机器生成的。

这项研究引入了一种用于材料研究的新型计算方法,可以增强结构优化. 通过整合指纹空间和混合能量概念,它有效地引导对稳定,高对称结构的搜索.

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科学领域:

  • 计算材料科学科学 计算材料科学
  • 材料 发现 发现 发现
  • 晶体学 晶体学是指结晶学.

背景情况:

  • 结构优化对于计算材料研究和结构预测至关重要.
  • 现有的方法在发现能量有利的配置方面可能是低效的.

研究的目的:

  • 开发一种新的方法来提高地方结构优化的效率.
  • 改进高对称性,低能耗材料结构的发现.

主要方法:

  • 将额外的指纹空间集成到优化过程中.
  • 利用混合能源概念,将实际能源和指纹能源结合起来.
  • 利用原子环境对称性来指导优化.

主要成果:

  • 在,碳化和莱纳德-斯集群的结构优化中表现出有效性.
  • 指纹空间偏差显著提高了找到有利,高对称性结构的概率.
  • 在发现稳定配置方面优于传统的优化技术.

结论:

  • 拟议的方法简化了对新材料的搜索.
  • 通过对称导向优化,方便发现新的,在能量上有利的原子配置.