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Title: Molecular dynamics simulation of structural signals of shear-band formation in Zr46Cu46Al8 metallic glasses
Authors: Feng, SD 
Chan, KKC 
Zhao, L 
Wang, LM
Liu, RP
Keywords: Metallic glasses
Molecular dynamic simulation
Shear band
Issue Date: 2018
Publisher: Molecular Diversity Preservation International (MDPI)
Source: Materials, 2018, v. 11, no. 12, 2564 How to cite?
Journal: Materials 
Abstract: The evolution from initiation to formation of a shear band in Zr46Cu46Al8 metallic glasses is presented via molecular dynamics simulation. The increase in number and the decrease in average size of clusters with the quasi-nearest atoms being 0 correspond to the shear-band evolution from initiation to formation. When the shear band is completely formed, the distribution of the bond orientational order q6 reaches a minimum. The maximum of the number of the polyhedral loss of Cu-centered < 0, 0, 12, 0 > and the minimum of the number of the polyhedral loss of Zr-centered < 0, 2, 8, 5 > correspond to the shear-band formation. These findings provide a strong foundation for characterizing the evolution from initiation to formation of shear bands.
EISSN: 1996-1944
DOI: 10.3390/ma11122564
Rights: © 2018 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (
The following publication Feng S-D, Chan KKC, Zhao L, Wang L-M, Liu R-P. Molecular Dynamics Simulation of Structural Signals of Shear-Band Formation in Zr46Cu46Al8 Metallic Glasses. Materials. 2018; 11(12):2564 is available at
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