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The atomic structure of medium-range order in metallic glasses is investigated by using molecular dynamics (MD) simulations. Glass formation processes were simulated by rapid cooling from liquid phases of a model binary alloy system of different-sized elements. Two types of short-range order of atomic clusters with the five-fold symmetry are found in glassy phases: icosahedral clusters (I-clusters) and Frank–Kasper clusters (i.e., Z14, Z15, and Z16 clusters (Z-clusters)). Both types of clusters are observed even in liquid phases and the population of them goes up as the temperature goes down. A considerable atomic size difference between alloying elements would enhance the formation of both the I- and Z-clusters. In glassy phases, the I- and Z-clusters are mutually connected to form a complicated network, and the network structure becomes denser as the structural relaxation goes on. In the network, the medium-range order is mainly constructed by the volume sharing type connection between I- and Z-clusters. Following Nelson’s disclination theory, the network structure can be understood as a random network of Z-clusters, which is complimentarily surrounded by another type of network formed by I-clusters.

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• Creative Commons BY Attribution 4.0 International
  

Keyword: metallic glasses, molecular dynamics, icosahedral symmetry, medium-range order, Frank–Kasper clusters, disclination, dense random packing

Date published: 2021-11-16

Publisher: MDPI AG

Journal:

• Metals (ISSN: 20754701) vol. 11 issue. 11 1840

Funding:

Manuscript type: Publisher's version (Version of record)

MDR DOI:

First published URL: https://doi.org/10.3390/met11111840

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Updated at: 2026-10-27 16:49:22 +0900

Published on MDR: 2026-10-27 18:26:21 +0900