Computation of Five-Dimensional Grain Boundary Energy

作     者：Yong-Kun Luo Rong-Shan Qin 

作者机构：Department of Materials Imperial College London 

出 版 物：《Acta Metallurgica Sinica(English Letters)》 (金属学报（英文版）)

年 卷 期：2015年第28卷第5期

页      面：634-640页

核心收录：

学科分类：07[理学] 070205[理学-凝聚态物理] 08[工学] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 0702[理学-物理学] 

基　　金：the financial support from TATA Steel and the Royal Academy of Engineering 

主　　题：Boundaries Grain boundary energy Grain boundary structure 

摘      要：Abstract A broken-bond type computational method has been developed for the calculation of the five-dimensional grain boundary energy. The model allows quick quantification of the unrelaxed five-dimensionally specified grain boundary energy in arbitrary orientations. It has been validated on some face-centred cubic metals. The stereo projections of grain boundary energy of ∑3,∑5,∑7, ∑9, ∑11, ∑17b and ∑31a have been studied. The results of Ni closely resemble experimentally determined grain boundary energy distribution figures, suggesting that the overall anisotropy of grain boundary energy can be reasonably approximated by the present simple model. Owing to the overlooking of relaxation matter, the absolute values of energy calculated in present model are found to be higher than molecular dynamic-based results by a consistent magnitude, which is 1 J/m2 for Ni. The coverage of present method forms a bridge between atomistic and meso-scale simulations regarding polycrystalline microstructure.