基于原子模拟的金属Fe晶界能与晶界取向相关性分析

黄曾鑫, 蒋逸航, 赖春明, 吴庆捷, 刘大海, 杨亮

Analysis of the Correlation Between the Energy and Crystallographic Orientation of Grain Boundaries in Fe Based on Atomistic Simulations

HUANG Zengxin, JIANG Yihang, LAI Chunming, WU Qingjie, LIU Dahai, YANG Liang

图3 晶界能库中所有晶界的能量以及拟合所得晶界能随θ的变化

Fig.3 Computed GB energies plotted against θ for all GBs in the dataset (θ = 5° and 10° are the corresponding misorientation angles of non-coincident site lattice (non-CSL) GBs, other angles marked out by blue triangles stand for CSL GBs) (a), and the energy curves derived from the Read-Shockley model and that obtained by least-squares fitting to the GB energies (i.e., blue open circles) averaged using a constant θ interval of 5° for all GBs in Fig.3a (b)