TITLE:
Simulating Grain Boundary Energy Using Molecular Dynamics
AUTHORS:
A. Movahedi-Rad, R. Alizadeh
KEYWORDS:
Molecular Dynamic, Cohesive Energy, Grain Boundary Energy, Misorientation Angle
JOURNAL NAME:
Journal of Modern Physics,
Vol.5 No.8,
May
29,
2014
ABSTRACT: 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.