First-principles calculations of solute–vacancy interactions in aluminum  

作　　者：Sha-Sha Zhang Zheng-Jun Yao Xiang-Shan Kong Liang Chen Jing-Yu Qin 张莎莎;姚正军;孔祥山;陈良;秦敬玉(College of Materials and Technology,Nanjing University of Aeronautics and Astronautics,Nanjing 211106,China;Key Laboratory for Liquid–Solid Structural Evolution and Processing of Materials,Ministry of Education,Shandong University,Jinan 250061,China)

机构地区：[1]College of Materials and Technology,Nanjing University of Aeronautics and Astronautics,Nanjing 211106,China [2]Key Laboratory for Liquid–Solid Structural Evolution and Processing of Materials,Ministry of Education,Shandong University,Jinan 250061,China

出　　处：《Chinese Physics B》2020年第6期369-373,共5页中国物理B（英文版）

基　　金：National Natural Science Foundation of China(Grant Nos.51701095 and 51771185);the Natural Science Foundation of Jiangsu Province,China(Grant No.BK20170798).

摘　　要：The interactions of solute atoms with vacancies play a key role in diffusion and precipitation of alloying elements,ultimately influencing the mechanical properties of aluminum alloys.In this study,first-principles calculations are systematically performed to quantify the solute–vacancy interactions for the 3d–4p series and the 4d–5p series.The solute–vacancy interaction gradually transforms from repulsion to attraction from left to right.The solute–vacancy binding energy is sensitive to the supercell size for elements at the beginning.These behaviors of the solute–vacancy binding energy can be understood in terms of the combination and competition between the elastic and electronic interactions.Overall,the electronic binding energy follows a similar trend to the total binding energy and plays a major role in the solute–vacancy interactions.

关 键 词：first-principles calculations solute-vacancy binding aluminum alloys 

分 类 号：TG146.21[一般工业技术—材料科学与工程]