中国物理B ›› 2020, Vol. 29 ›› Issue (6): 66103-066103.doi: 10.1088/1674-1056/ab8458

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇    下一篇

First-principles calculations of solute-vacancy interactions in aluminum

Sha-Sha Zhang(张莎莎), Zheng-Jun Yao(姚正军), Xiang-Shan Kong(孔祥山), Liang Chen(陈良), Jing-Yu Qin(秦敬玉)   

  1. 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
  • 收稿日期:2020-03-03 修回日期:2020-03-25 出版日期:2020-06-05 发布日期:2020-06-05
  • 通讯作者: Sha-Sha Zhang, Xiang-Shan Kong E-mail:s.zhang@nuaa.edu.cn;xskong@sdu.edu.cn
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 51701095 and 51771185) and the Natural Science Foundation of Jiangsu Province, China (Grant No. BK20170798).

First-principles calculations of solute-vacancy interactions in aluminum

Sha-Sha Zhang(张莎莎)1, Zheng-Jun Yao(姚正军)1, Xiang-Shan Kong(孔祥山)2, Liang Chen(陈良)2, Jing-Yu Qin(秦敬玉)2   

  1. 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
  • Received:2020-03-03 Revised:2020-03-25 Online:2020-06-05 Published:2020-06-05
  • Contact: Sha-Sha Zhang, Xiang-Shan Kong E-mail:s.zhang@nuaa.edu.cn;xskong@sdu.edu.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 51701095 and 51771185) and the Natural Science Foundation of Jiangsu Province, China (Grant No. BK20170798).

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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

Abstract: 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.

Key words: first-principles calculations, solute-vacancy binding, aluminum alloys

中图分类号:  (Vacancies)

  • 61.72.jd
81.05.Bx (Metals, semimetals, and alloys) 63.20.dk (First-principles theory) 71.55.-i (Impurity and defect levels)