晶界能与晶界两侧相邻点阵重合度的相关性研究

Study of the Correlation between Grain Boundary Energy and Coincidence of Neighboring Lattices on Both Sides of Boundary

本研究利用球状双晶分子动力学模型计算了纯铝对称倾斜晶界和扭转晶界的能量,基于计算所得晶界能探讨分析了晶界能与晶界两侧相邻点阵重合度的相关性。结果表明,重位点阵(CSL)和非CSL晶界能量的相对大小不会呈现一定规律性的差别,当两类晶界对应的取向参数相近时,晶界能也随之相近,即晶界能的高低与晶界两侧相邻点阵是否存在重合无关。对于CSL晶界,其能量与晶界对应重位因子间无可见相关性,不能基于重位因子预测晶界能的相对高低。

In this study,the energies ofsymmetrical tilt grain boundaries(GBs)and twist GBs were calculated using the sphere-bicrystal molecular dynamics model,and the correlation between GB energy and coincidence of neighboring lattices on both sides of GB was investigated based on the calculated energy results.The energy difference between coincidence site lattice(CSL)GBs and non-CSL GBs does not show any visible tendency,these two kinds of GB will have quite close ener-gies when their crystallographic parameters are nearly the same.This indicates that the relative magnitude of GB energy is irrelevant to whether neighboring lattices are coincident or not.For CSL GBs,no correlation is observed between their energies and the coincidence index(?)corresponding to them,i.e.,being unable to predict the relative magnitude of GB energy based on?.