First-principles Investigation on Formation Energy, Elasticity and Interfacial Properties of Refining Phase Al3(Zr, Sc) in Al Alloys

被引：0
|
作者：
Li, Chunmei [1 ]
Jiang, Xianquan [1 ]
Cheng, Nanpu [1 ]
Tang, Jianfeng [1 ]
Chen, Zhiqian [1 ]
机构：
[1] School of Materials and Energy, Southwest University, Chongqing,400715, China
来源：
Xiyou Jinshu Cailiao Yu Gongcheng/Rare Metal Materials and Engineering | 2020年 / 49卷 / 08期
基金：
中国国家自然科学基金;
关键词：
Binary alloys - Scandium alloys - Elasticity - Grain refinement - Density functional theory - Chemical bonds - Refining - Scandium - Zirconium;
D O I：
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中图分类号：
学科分类号：
摘要：
Microalloying is an important means for strengthening aluminum alloys. Sc has attracted much attention as a refiner for aluminum alloys. The addition of Zr and Sc in aluminum matrix can achieve better grain refinement, due to the formation of Al3(Zr, Sc) refining phase in the aluminum matrix. Based on the first-principles density functional theory, the energy and elastic properties of Al3(Zr, Sc) formed under different ratios of Sc/Zr were studied. Besides, the interfacial properties of Al3(Zr, Sc) and Al matrix were also investigated. The results show that when Sc/Zr ratio is not higher than 1/3, the refining phase prefers to precipitate as Al3(Zr, Sc) based on its larger absolute value of formation enthalpy. And the addition of Sc element is also beneficial to the formation of the interface and the improvement of the interface bonding strength with better wetting effect, but the excessive increase of Sc/Zr ratio to higher than 1/3 shows no positive effect on the improvement of the interface performance. Additionally, the co-addition of Zr and Sc can improve the elastic properties and weaken the anisotropy of Al3Sc while greatly reduce the cost of the alloy. Copyright © 2020, Northwest Institute for Nonferrous Metal Research. Published by Science Press. All rights reserved.
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页码：2557 / 2566
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