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.

Numerical Simulations Of Plasticity And Fracture In Quasicrystals

1998 ◽  
Vol 553 ◽  
Author(s):  
Hans-Rainer Trebin
Keyword(s):  
Molecular Dynamics ◽  
Crack Propagation ◽  
Numerical Simulations ◽  
Molecular Dynamics Simulations ◽  
Large Scale ◽  
Cluster Structure ◽  
Dislocation Motion ◽  
Degree Of Freedom ◽  
Characteristic Features ◽  
Dynamics Simulations

AbstractDislocation motion and crack propagation are studied in model quasicrystals both by geometrical considerations and large scale molecular dynamics simulations. It turns out that two characteristic features of quasicrystals govern plasticity and the rough appearence of cleavage planes: the phason degree of freedom and the cluster structure.

scholarly journals Large-scale molecular dynamics simulations of TiN/TiN(001) epitaxial film growth

2016 ◽  
Vol 34 (4) ◽  
pp. 041509 ◽  
Author(s):  
Daniel Edström ◽  
Davide G. Sangiovanni ◽  
Lars Hultman ◽  
Ivan Petrov ◽  
J. E. Greene ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Large Scale ◽  
Epitaxial Film ◽  
Film Growth ◽  
Dynamics Simulations ◽  
Epitaxial Film Growth

scholarly journals Bimodal Grain-Size Scaling of Thermal Transport in Polycrystalline Graphene from Large-Scale Molecular Dynamics Simulations

Nano Letters ◽  
2017 ◽  
Vol 17 (10) ◽  
pp. 5919-5924 ◽  
Author(s):  
Zheyong Fan ◽  
Petri Hirvonen ◽  
Luiz Felipe C. Pereira ◽  
Mikko M. Ervasti ◽  
Ken R. Elder ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Grain Size ◽  
Molecular Dynamics Simulations ◽  
Thermal Transport ◽  
Large Scale ◽  
Size Scaling ◽  
Dynamics Simulations ◽  
Bimodal Grain Size

Large-scale molecular dynamics simulations of nanomachining

2017 ◽  
pp. 141-177 ◽  
Author(s):  
Stefan J. Eder ◽  
Ulrike Cihak-Bayr ◽  
Davide Bianchi
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Large Scale ◽  
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.

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