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

Published online by Cambridge University Press:  10 February 2011

J. Yu ,
Andrey Omeltchenko ,
Rajiv K. Kalia ,
Priya Vashishta  and
Donald W. Brenner
J. Yu
Affiliation:
Concurrent Computing Laboratory for Materials Simulations Department of Physics &, Astronomy and Department of Computer Science Louisiana State University Baton Rouge, LA 70803-4001
Andrey Omeltchenko
Affiliation:
Concurrent Computing Laboratory for Materials Simulations Department of Physics &, Astronomy and Department of Computer Science Louisiana State University Baton Rouge, LA 70803-4001
Rajiv K. Kalia
Affiliation:
Concurrent Computing Laboratory for Materials Simulations Department of Physics &, Astronomy and Department of Computer Science Louisiana State University Baton Rouge, LA 70803-4001
Priya Vashishta
Affiliation:
Concurrent Computing Laboratory for Materials Simulations Department of Physics &, Astronomy and Department of Computer Science Louisiana State University Baton Rouge, LA 70803-4001
Donald W. Brenner
Affiliation:
Department of Materials Science and Engineering North Carolina State University Raleigh, NC 27695
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Abstract

Using 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.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 408: Symposium P – Materials Theory, Simulations, and Parallel Algorithms , 1995 , 113
Copyright
Copyright © Materials Research Society 1996

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