Amorphous carbon multilayered films studied by molecular dynamics simulations

2008 ◽  
Vol 77 (22) ◽  
Author(s):  
E. B. Halac ◽  
E. Burgos ◽  
M. Reinoso
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Amorphous Carbon ◽  
Multilayered Films ◽  
Dynamics Simulations

Tight-Binding Molecular Dynamics Study of Liquid and Amorphous Carbon

1992 ◽  
Vol 291 ◽  
Author(s):  
C. Z. Wang ◽  
K. M. Ho ◽  
C. T. Chan
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Amorphous Carbon ◽  
Simulation Study ◽  
Tight Binding ◽  
Sufficient Accuracy ◽  
Complex Carbon ◽  
Dynamics Simulations

ABSTRACTTight-binding molecular-dynamics simulations are performed to study the structure of liquid and amorphous carbon. Comparisons of our results with ab initiomolecular dynamics (Car-Parrinello) results and experimental data show that the scheme has sufficient accuracy and efficiency for realistic simulation study of the structural properties of complex carbon systems.

Molecular dynamics simulations of amorphous carbon structures

1998 ◽  
Vol 227-230 ◽  
pp. 594-596 ◽  
Author(s):  
Krisztián Koháry ◽  
Sándor Kugler ◽  
István László
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Amorphous Carbon ◽  
Carbon Structures ◽  
Dynamics Simulations

Large Scale Molecular Dynamics Study of Amorphous Carbon and Graphite on Parallel Machines

1995 ◽  
Vol 408 ◽  
Author(s):  
J. Yu ◽  
Andrey Omeltchenko ◽  
Rajiv K. Kalia ◽  
Priya Vashishta ◽  
Donald W. Brenner
Keyword(s):  
Molecular Dynamics ◽  
Crack Propagation ◽  
Molecular Dynamics Simulations ◽  
Amorphous Carbon ◽  
Large Scale ◽  
Parallel Machines ◽  
External Stress ◽  
Graphite Sheet ◽  
Bond Order Potential ◽  
Dynamics Simulations

AbstractUsing a reactive empirical bond-order potential (REBOP) model for hydrocarbons1, large scale molecular dynamics simulations of carbon systems are carried out on parallel machines. Structural and dynamical correlations of amorphous carbon at various densities are studied. The calculated structure factor agrees well with neutron scattering experiments and the results of tightbinding molecular dynamics simulations. The dynamic behavior of crack propagation through graphite sheet is also investigated with the molecular-dynamics method. Effects of external stress and initial notch shape on crack propagation in graphite are studied. It is found that graphite sheet fractures in a cleavage-like or branching manners depending on the orientations of the graphite sheet with respect to the external stress. The roughness of crack surfaces is analyzed. Two roughness exponents are observed in two different regions.

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