Abstract: In the crystal, the space utilization refers to the volume percentage of the atoms, ions or molecules that constitute the crystal in the entire crystal space, which can intuitively reflect the close-packed situation of atoms in the crystal space. Similarly, the space utilization in the cluster can also reflect the close-packed situation of atoms inside the cluster. In this work, a calculation method for the space utilization of clusters is proposed, and the clusters are accurately defined based on the method, that is, the shell with the maximum space utilization is selected as the first nearest neighbor cluster. Firstly, the Zr crystal phase with body-centered cubic structure is used to illustrate the process of this calculation. Then, by taking the AlNiZr (Fe2P) alloy phase in the Al-Ni-Zr ternary system and the Al3Zr2 (Al3Zr2) alloy phase in the Al-Zr binary system as example, it explains how to determine the first-nearest neighbor clusters by space utilization. The clusters determined by this method can not only reflect the optimal close-packing of clusters, but also ensure the structural integrity of the triangular seal on the surface of clusters. Finally, the rationality and applicability of the method are illustrated by taking the Al-Ni-Zr ternary and its sub-binary alloy phases as examples. The results show that the clusters defined by this method have close relationship with the formation of metallic glasses, and ideal metallic glasses can be explained by the cluster-plus-glue-atom model.
1 Chen J X, Qiang J B, Wang Q, et al. Acta Physica Sinica, 2012, 61(4), 046102 (in Chinese). 陈季香, 羌建兵, 王清, 等. 物理学报, 2012, 61(4), 046102. 2 Wang Q. Cluster line criterion and the formation of Cu-Zr(Hf)-base ternary bulk metallic glasses. Ph. D. Thesis, Dalian University of Techno-logy, China, 2005 (in Chinese). 王清. 团簇线判据及Cu-Zr(Hf)基三元块体非晶合金形成. 博士学位论文, 大连理工大学, 2005. 3 Miracle D B, Louzguiine-Luzgin Z D, Louzguina-Luzgina L V, et al. International Materials Reviews, 2010, 55(4), 218. 4 Vialls P. Pearson's handbook-cystallagraphic data for intermetallic phases. ASM International. 1997, pp. 453. 5 Dong C, Wang Z J, Zang S, et al. International Materials Reviews, 2020, 65(5), 286. 6 Nagel S R, Tauc J. Physical Review Letters, 1975, 35(6), 380. 7 Häussler P. Physics Reports, 1992, 222(2), 65. 8 Dong C, Wang Q, Qiang J B, et al. Journal of Physics D-Applied Physics, 2007, 40(15), R273. 9 Yuan L, Qiang J B, Wang Y M, et al. Transactions of the Indian Institute of Metals, 2011, 64(3), 293. 10 Wang Y M, Wang Q, Zhao J, et al. Scripta Materialia, 2010, 63(2), 178. 11 Hui X D, Chen G L. Bulk amorphous alloy, Chemical Industry Press, China, 2007, pp. 26 (in Chinese). 惠希东, 陈国良. 块体非晶合金, 化学工业出版社, 2007, pp. 26. 12 Takeuchi A, Inoue A. Materials Transactions, 2005, 46(12), 2817. 13 Cui X, Zhang Q D, Li X Y, et al. Journal of Non-Crystalline Solids, 2016, 452, 336. 14 Gao M, Deng Y H, Wen D D, et al. Acta Physical Sinica, 2020, 69(4), 9 (in Chinese). 高明, 邓永和, 文大东, 等. 物理学报, 2020, 69(4), 9.
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2023, Vol. 37 
