The Orientational Order of the α-Helical Backbone of Poly(γ-Benzyl L-Glutamate) – a Molecular Dynamics Simulation

2015 ◽  
Vol 23 (1) ◽  
pp. 51-58
Author(s):  
Zhiping Zhou ◽  
Lu Tao ◽  
Wenming Yang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Orientational Order ◽  
Dynamics Simulation

scholarly journals Molecular Dynamics Simulation of Structural Signals of Shear-Band Formation in Zr46Cu46Al8 Metallic Glasses

Materials ◽  
2018 ◽  
Vol 11 (12) ◽  
pp. 2564
Author(s):  
Shi-Dong Feng ◽  
Keith Chan ◽  
Lei Zhao ◽  
Li-Min Wang ◽  
Ri-Ping Liu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Shear Band ◽  
Metallic Glasses ◽  
Orientational Order ◽  
Shear Bands ◽  
Dynamics Simulation ◽  
Shear Band Formation ◽  
Band Formation ◽  
Average Size

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.

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