Persistent and non-persistent uniaxial strain events observed in small rafts of xenon physisorbed on Pt(111): A molecular dynamics study

1989 ◽  
Vol 217 (1-2) ◽  
pp. 199-232 ◽  
Author(s):  
J.E. Black ◽  
A. Janzen
Keyword(s):  
Molecular Dynamics ◽  
Uniaxial Strain

Computer Simulation Studies of Fracture in Vitreous Silica

2002 ◽  
Vol 731 ◽  
Author(s):  
Romulo Ochoa ◽  
Michael Arief ◽  
Joseph H. Simmons
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulation ◽  
Computer Simulations ◽  
Silica Glass ◽  
Vitreous Silica ◽  
Uniaxial Strain ◽  
Force Function ◽  
Simulation Studies ◽  
Previous Fracture ◽  
Computer Simulation Studies

AbstractWe conduct molecular dynamics computer simulations of fracture in silica glass using the van Beest, Kramer, and van Santen model. Stress is applied by uniaxial strain at different pulling rates. Comparisons with previous fracture simulations of silica that used the Soules force function are presented. We find that in both models stress is relieved by rotation of the (SiO4)-2 tetrahedrons, increasing Si-O-Si bonding angles, and only small changes in the tetrahedron dimensions and O-Si-O angles.

Comparison of Classical Molecular Dynamics and Ab Initio Modeling of Discrete Breathers in Graphene

2016 ◽  
Vol 258 ◽  
pp. 81-84
Author(s):  
Ivan P. Lobzenko ◽  
George M. Chechin ◽  
Sergey V. Dmitriev
Keyword(s):  
Molecular Dynamics ◽  
Normal Mode ◽  
High Frequency ◽  
Density Functional ◽  
Uniaxial Strain ◽  
Functional Theory ◽  
Classical Molecular Dynamics ◽  
Zigzag Direction ◽  
Discrete Breathers ◽  
Amplitude Dependency

A density functional theory based method was used to model dynamics of high frequency delocalized normal mode and discrete breathers in graphene at T = 0 K. For the normal mode the comparison of results was made with modeling by means of classical molecular dynamics. Discrete breathers have been found only in presence of uniaxial strain applied in “zigzag” direction. The oscillations of breather core atoms appeared to be polarized along “arm-chair” direction. In the case of “arm-chair” uniaxial strain there were no breathers found. The frequency on the amplitude dependency of DBs in graphene corresponds to the soft nonlinearity type that is due to the soft nonlinearity type of the high frequency normal mode on which breather is constructed.

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