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.

INFLUENCE OF BOUNDARY CONDITIONS ON THE FRACTION OF SPANNING CLUSTERS

1999 ◽  
Vol 10 (01) ◽  
pp. 183-188 ◽  
Author(s):  
MATT FORD ◽  
D. L. HUNTER ◽  
NAEEM JAN
Keyword(s):  
Boundary Conditions ◽  
Periodic Boundary ◽  
Periodic Boundary Conditions ◽  
Three Dimensions ◽  
Site Percolation ◽  
Different Boundary Conditions ◽  
Cubic Lattices ◽  
Random Site ◽  
Error Bars ◽  
Free Edges

We use the Hoshen–Kopelman algorithm with the Nakanashi method of recycling redundant labels to measure the fraction of spanning configurations, R(pc), at and near pc, for random site percolation in two and three dimensions with different boundary conditions. For the square and cubic lattices we find that R(pc) is 0.50 and 0.28 for free edges and 0.64 (2-d) and 0.56 (3-d) for both helical and periodic boundary conditions. The error bars are of the order of ±0.01 for these results.

Consistent treatment of charged systems within periodic boundary conditions: The projector augmented-wave and pseudopotential methods revisited

2014 ◽  
Vol 89 (4) ◽  
Author(s):  
Fabien Bruneval ◽  
Jean-Paul Crocombette ◽  
Xavier Gonze ◽  
Boris Dorado ◽  
Marc Torrent ◽  
...  
Keyword(s):  
Boundary Conditions ◽  
Periodic Boundary ◽  
Periodic Boundary Conditions ◽  
Consistent Treatment ◽  
Projector Augmented Wave
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