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Atomistic Simulation of Vapor-Phase Nanoparticle Formation

Published online by Cambridge University Press:  15 February 2011

Michael R. Zachariah ,
Michael J. Carrier  and
Estela Blaisten-Barojas
Michael R. Zachariah
Affiliation:
National Institute of Standards and Technology, Gaithersburg, Md
Michael J. Carrier
Affiliation:
National Institute of Standards and Technology, Gaithersburg, Md
Estela Blaisten-Barojas
Affiliation:
George Mason University, Fairfax, Va
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Abstract

In order to understand from a fundamental view how nanoparticles form and grow, classical molecular dynamics simulations of cluster growth and energy accommodation processes have been conducted for clusters of silicon (< 1000 atoms), over a wide temperature range. Simulations involved solution of the classical equations of motion constrained with the three body Stillinger-Weber potential. The results show the large heat release and resulting cluster heating during a cluster-cluster collision event, and the corresponding time evolution of the internal energy to a more stable state. Dynamic effects associated with the temperature of the cluster and the impact parameter are also clearly evident. In particular, clusters show a large sensitivity to temperature in the rate of coalescence, particularly at low temperature. Calculated diffusion coefficients are significantly larger than surface diffusion constants stated in the literature. Phonon density of states spectra do not seem to show size effects.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 351: Symposium V – Molecularly Designed Ultrafine/Nanostructured Materials , 1994 , 343
Copyright
Copyright © Materials Research Society 1994

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References

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