scholarly journals On the Use of Periodic Boundary Conditions in Dislocation Dynamics Simulations

2004 ◽  
pp. 35-44 ◽  
Author(s):  
Ronan Madec ◽  
Benoit Devincre ◽  
Ladislas Kubin
Keyword(s):  
Boundary Conditions ◽  
Periodic Boundary ◽  
Periodic Boundary Conditions ◽  
Dislocation Dynamics ◽  
Dynamics Simulations

scholarly journals Periodic Boundary Conditions for Dislocation Dynamics Simulations in Three Dimensions

2000 ◽  
Vol 653 ◽  
Author(s):  
Vasily V. Bulatov ◽  
Moon Rhee ◽  
Wei Cai
Keyword(s):  
Boundary Conditions ◽  
Large Scale ◽  
Periodic Boundary ◽  
Periodic Boundary Conditions ◽  
Dislocation Dynamics ◽  
Three Dimensions ◽  
Translational Invariance ◽  
Timing Data ◽  
Dynamics Simulations ◽  
Consistent Treatment

AbstractThis article presents an implementation of periodic boundary conditions (PBC) for Dislocation Dynamics (DD) simulations in three dimensions (3D). We discuss fundamental aspects of PBC development, including preservation of translational invariance and line connectivity, the choice of initial configurations compatible with PBC and a consistent treatment of image stress. On the practical side, our approach reduces to manageable proportions the computational burden of updating the long-range elastic interactions among dislocation segments. The timing data confirms feasibility and practicality of PBC for large-scale DD simulations in 3D.

Computer-Generated Structural Models for a-Si:H

1988 ◽  
Vol 141 ◽  
Author(s):  
Laurent J. Lewis ◽  
Normand Mousseau ◽  
FranÇois Drolet
Keyword(s):  
Molecular Dynamics ◽  
Boundary Conditions ◽  
Amorphous Silicon ◽  
Periodic Boundary ◽  
Hydrogenated Amorphous Silicon ◽  
Structural Models ◽  
Periodic Boundary Conditions ◽  
Dynamics Simulations ◽  
Hydrogenated Amorphous ◽  
Good Agreement

AbstractA new algorithm for generating fully-coordinated hydrogenated amorphous silicon models with periodic boundary conditions is presented. The hydrogen is incorporated into an a-Si matrix by a bond-switching process similar to that proposed by Wooten, Winer, and Weaire, making sure that four-fold coordination is preserved and that no rings with less than 5 members are created. After each addition of hydrogen, the structure is fully relaxed. The models so obtained, to be used as input to molecular dynamics simulations, are found to be in good agreement with experiment. A model with 12 at.% H is discussed in detail.

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