METALS AND METAL MATRIX COMPOSITES |
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Defining First Neighbor Clusters in Alloy Phases Based on Space Utilization |
SHA Xiaosong, CHEN Jixiang*, XU Xiangtian, ZHAO Jiale, WANG Shuo, ZHONG Haiyang, CHENG Yi
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School of Science, Dalian Maritime Uinversity, Dalian 116026, Liaoning, China |
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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.
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Published: 25 November 2023
Online: 2023-11-21
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Fund:Liaoning Province Doctor Scientific Research Foundation of China (201601079). |
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