First-principles calculations of solute-vacancy interactions in aluminum

doi:10.1088/1674-1056/ab8458

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.

Keywords: first-principles calculations solute-vacancy binding aluminum alloys

Received: 03 March 2020
Revised: 25 March 2020
Published: 05 June 2020

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

Fund: 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).

Corresponding Authors: Sha-Sha Zhang, Xiang-Shan Kong
E-mail: s.zhang@nuaa.edu.cn;xskong@sdu.edu.cn

Cite this article:

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) First-principles calculations of solute-vacancy interactions in aluminum 2020 Chin. Phys. B 29 066103

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