Point defects in pure amorphous silicon and their role in structural relaxation: A tight-binding molecular-dynamics study

2008 ◽  
Vol 77 (15) ◽  
Author(s):  
Xavier Urli ◽  
Cristiano L. Dias ◽  
Laurent J. Lewis ◽  
Sjoerd Roorda
Keyword(s):  
Molecular Dynamics ◽  
Amorphous Silicon ◽  
Point Defects ◽  
Structural Relaxation ◽  
Tight Binding

scholarly journals Tight-Binding Molecular Dynamics Simulations on Point Defects Diffusion and Interactions in Crystalline Silicon

1995 ◽  
Vol 396 ◽  
Author(s):  
M. tang ◽  
L. colombo ◽  
T. Diaz De La Rubia
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Point Defects ◽  
Crystalline Silicon ◽  
Tight Binding ◽  
Diffusion Path ◽  
Binding Energies ◽  
Defect Clusters ◽  
Dynamics Simulations

AbstractTight-binding molecular dynamics (TBMD) simulations are performed (i) to evaluate the formation and binding energies of point defects and defect clusters, (ii) to compute the diffusivity of self-interstitial and vacancy in crystalline silicon, and (iii) to characterize the diffusion path and mechanism at the atomistic level. In addition, the interaction between individual defects and their clustering is investigated.

Point defects and stacking faults in TiSi2phases by tight binding molecular dynamics

2002 ◽  
Vol 14 (41) ◽  
pp. 9535-9553 ◽  
Author(s):  
M Iannuzzi ◽  
P Raiteri ◽  
M Celino ◽  
L Miglio
Keyword(s):  
Molecular Dynamics ◽  
Point Defects ◽  
Tight Binding ◽  
Stacking Faults

Vacancies in amorphous silicon: A tight-binding molecular-dynamics simulation

1999 ◽  
Vol 59 (4) ◽  
pp. 2713-2721 ◽  
Author(s):  
Eunja Kim ◽  
Young Hee Lee ◽  
Changfeng Chen ◽  
Tao Pang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Amorphous Silicon ◽  
Tight Binding ◽  
Dynamics Simulation
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