Simulating Grain Boundary Energy Using Molecular Dynamics

• 作者: A. Movahedi-Rad R. Alizadeh
• 来源期刊: 现代物理(英文)
• 学科: 工学
• 关键词: Molecular Dynamic COHESIVE ENERGY GRAIN Boundary ENERGY MISORIENTATION Angle
• 年，卷（期）: 2014,（8）
• 页码范围: 627-632
• 页数: 6页
• 分类号: TG14

摘要

Grain boundary energy is very important in determining properties of ultra fine grain and nano structure materials. Molecular dynamics were used to simulate grain boundary energy at different misorientations for Al, Cu and Ni elements. Obtained results indicated well compatibility with theoretic predictions. It was obtained that higher cohesive energy results in higher grain boundary energy and depth of CSLs. In this manner, Ni had the highest and Al had the lowest cohesive energy and grain boundary energy. Also, a linear correlation was obtained between GBE of elements, which was related to relative cohesive energy.