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] Southwest Univ, Chongqing 400715, Peoples R China

来源：

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：

refining phase; formation energy; elastic property; interfacial property; Al-3(Zr; Sc); GENERALIZED GRADIENT APPROXIMATION; THERMODYNAMIC PROPERTIES; AB-INITIO; MECHANICAL-PROPERTIES; ZR ADDITIONS; AL3ZR; STABILITY; PRECIPITATION; MICROSTRUCTURES; EVOLUTION;

D O I：

暂无

中图分类号：

T [工业技术];

学科分类号：

08 ;

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 Al-3(Zr, Sc) refining phase in the aluminum matrix. Based on the first-principles density functional theory, the energy and elastic properties of Al-3(Zr, Sc) formed under different ratios of Sc/Zr were studied. Besides, the interfacial properties of Al-3(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 Al-3(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.

引用

页码：2557 / 2566

页数：10

共 41 条

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