Electron Theory Study of the Refinement Mechanism of Zr Element on Pure Al
LI Fei1,2, LIAO Yijun1, WANG Xu1, ZHU Qingfeng2, CUI Jianzhong2
1 School of Mechanical Engineering, Liaoning Shihua University, Fushun 113001; 2 Key Laboratory of Electromagnetic Processing of Materials, Ministry of Education, Northeastern University, Shenyang 110819
Abstract: Valence electron structures (VES) of the phases and the phase interfaces in the Al-Zr melt were calculated based on the empirical electron theory (EET) of solids and molecules. Meanwhile, the statistical values of VES parameters used for charactering properties of alloys were obtained, and then these parameters were used to discuss the refinement mechanism of pure Al by adding the Zr element. The results show that the refinement effect of Zr on pure Al can be related to the statistic value of the covalent electron density difference Δρ′ between interfaces of the Al3Zr and α-Al phases. When Δρ′ is less than 10%, with decreasing the value of Δρ′, there is more heterogeneous nucleation, and thus the grain refinement effect is better. The Al-Al clusters with low Δρ′ (2.789 04%) value will be adsorbed by heterogeneous nuclei (Al3Zr particles), resulting in grain refinement. However, the Al-Zr clusters with high Δρ′ (15.698 70%) value are easy to separate from the nuclei, which will reduce the heterogeneous nuclei and refinement effect.
李飞, 廖怡君, 王旭, 朱庆丰, 崔建忠. Zr元素对纯铝细化机理的电子理论研究[J]. 材料导报, 2018, 32(18): 3190-3194.
LI Fei, LIAO Yijun, WANG Xu, ZHU Qingfeng, CUI Jianzhong. Electron Theory Study of the Refinement Mechanism of Zr Element on Pure Al. Materials Reports, 2018, 32(18): 3190-3194.
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2018, Vol. 32 
