A first-principles study of the heterogeneous nucleation of Mg on AlN reinforcement particles

被引:5
|
作者
Liang, Tuo [1 ]
Zhang, Bin [1 ]
Sun, Yunxia [1 ]
Li, Yunzhen [1 ]
Li, Tian [1 ]
Mao, Zhu [1 ]
Wang, Jingchao [1 ]
Cai, Ruiru [1 ]
Wang, Yuxi [1 ]
Yang, Changlin [1 ]
机构
[1] Northwestern Polytech Univ, State Key Lab Solidificat Proc, Xian 710072, Peoples R China
来源
MATERIALS TODAY COMMUNICATIONS | 2023年 / 34卷
基金
中国国家自然科学基金;
关键词
Magnesium; Adsorption; AlN surfaces; First; -principles; Heterogeneous nucleation; Grain refinement mechanism; TOTAL-ENERGY CALCULATIONS; MECHANICAL-PROPERTIES; GRAIN-REFINEMENT; CARBON INOCULATION; AS-CAST; MICROSTRUCTURE; COMPOSITES; ADSORPTION; DUCTILITY; BEHAVIOR;
D O I
10.1016/j.mtcomm.2022.105277
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Grain refinement is an effective approach to improve the magnesium alloy mechanical properties. In order to further reveal the refinement mechanism of AlN particles on Mg-Al alloy in theory, DFT-based first-principles calculations were employed to investigate the heterogeneous nucleation of & alpha;-Mg on AlN substrate and & alpha;-Mg with the low index surfaces of (0001), (1010), (1011), (1012), (1120), (1121), (1122) under the adsorption coverage conditions of 0.5 and 1 ML. The calculation results of the surface energy show that the Al-terminated, N (N1, N2)-terminated surfaces have lower surface energies, which will be profit to prompt Mg atoms to nucleate on these surfaces. And that the adsorption effects of Mg atoms on the potential terminated surfaces of AlN particles are stronger than that of & alpha;-Mg matrix, which confirms that the Mg atoms tend to be adsorbed by AlN surfaces rather than & alpha;-Mg matrix. The calculation results of the charge density and the charge density difference further reveals that the strong interaction can be also induced between the Mg adatoms and AlN surfaces, which indicate that a strong cohesion is formed between them. Thus, it can be determined that AlN particles are excellent reinforcements of Mg-Al alloys, which are benefit to improve the mechanical properties of AlN/Mg-Al composites.
引用
收藏
页数:12
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