Theoretical investigation of the strengthening mechanism and precipitation evolution in high strength Al-Zn-Mg alloys

被引：6
|
作者：
Xiao, W. [1 ]
Wang, J. W. [1 ]
Sun, L. [1 ]
Li, X. W. [2 ]
Li, Z. H. [2 ]
Wang, L. G. [3 ,4 ]
机构：
[1] Gen Res Inst Nonferrous Met, Mat Computat Ctr, Beijing 100088, Peoples R China
[2] Gen Res Inst Nonferrous Met, State Key Lab Nonferrous Met & Proc, Beijing 100088, Peoples R China
[3] Gen Res Inst Nonferrous Met, GRIPM Adv Mat Co Ltd, Beijing 100088, Peoples R China
[4] Univ Sci & Technol Beijing, Sch Mat Sci & Engn, Beijing 100083, Peoples R China
来源：
PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2018年 / 20卷 / 19期
基金：
中国国家自然科学基金; 国家重点研发计划;
关键词：
TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; ALUMINUM-ALLOYS; GRAIN-BOUNDARY; BASIS-SET; GP-ZONES; SEGREGATION; METALS; SI;
D O I：
10.1039/c8cp01820k
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Density-functional theory calculations have been performed to systematically investigate the behaviors of solute atoms in 7000 series Al-Zn-Mg based alloys. It is found that solute atoms Mg and Zn are likely to segregate to the sigma 5(210)[001] tilt Al GB. The bonding environment and interface cohesion will be affected to different degrees. Also, for GPI(100) our calculations indicate that a Zn/Mg/Zn sandwich configuration in the Al matrix (100) planes is energetically favorable. However, for GPII(111) the disordered structure turns out to be the most stable one. It mainly results from strong 3d-3s hybridization interactions between Zn and Mg atoms. Furthermore, the properties of the metastable phase and the equilibrium phase have also been addressed. The present study provides valuable insight for developing Al alloys with superior performance.
引用
收藏
页码：13616 / 13622
页数：7
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