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Foresight Conferences The
Sixth Conference
Talks and
Postersa
Materials and Process Simulation Center,
California Institute of Technology,
Pasadena, CA, 91125
This is an abstract for a talk given at the
Sixth Foresight Conference on Molecular Nanotechnology.
There will be a link from here to the full article when it is available on the web.
A novel method of implementing bond order potentials with long range non bond
interactions has been developed. The extended bond order potential
consistently takes bond terms and non bond terms into account. Not only
it captures the advantages of the bond order potentials, (i.e. simulating
bond forming and breaking), but also systematically includes the
non bond contributions to energy and forces in studying the structure,
and dynamics of covalently bonded systems such as graphite, diamond,
nanotubes, fullerenes, hydrocarbons, their crystal and melt forms.
Non bond interactions is crucial to correctly predict the
material properties.1 For instance, van der Waals forces
are the main source for stabilizing the carbon nanotube bundles, fullerene
crystals.
Using this modified
bond order potential, we studied the elastic properties and the plastic
deformation processes of the
single walled and double walled nanotubes.
The bond order potential enables
us to simulate a wide range of deformation of a nanotube under external
loads.
The modified potential can also simulate molecular crystals and liquids,
for instance,
fullerene crystal and fullerene clusters. The interactions between fullerenes
are non bond forces.
Our modified potential consistently
treats non bond and bonding interactions, which is applicable to a variety of
problems. Moreover, the basic formulation is transferable to other bond order
potentials and traditional valence force fields.
References
*Corresponding Address: Foresight materials on the Web
are ©1986-1997 Foresight Institute. All rights reserved.
Jianwei Che, Materials and Process Simulation Center, MS 139-74,
California Institute of Technology, Pasadena, CA 91125,
Phone: (626) 395-2723, Fax: (626) 395-0918, jiche@wag.caltech.edu,
Author's web site
Last updated 3May98. The URL of this document is:
http://www.foresight.org/Conferences/MNT6/Abstracts/Template/index.html
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