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Early Stages of Sintering of Si3N4 Nanoclusters Via Parallel Molecular Dynamics

Published online by Cambridge University Press:  10 February 2011

Kenji Tsuruta ,
Andrey Omeltchenko ,
Rajiv K. Kalia  and
Priya Vashishta
Kenji Tsuruta
Affiliation:
Concurrent Computing Laboratory for Material SimulationsDepartment of Physics & Astronomy, Department of Computer ScienceLouisiana State University, Baton Rouge, LA 70803-4001
Andrey Omeltchenko
Affiliation:
Concurrent Computing Laboratory for Material SimulationsDepartment of Physics & Astronomy, Department of Computer ScienceLouisiana State University, Baton Rouge, LA 70803-4001
Rajiv K. Kalia
Affiliation:
Concurrent Computing Laboratory for Material SimulationsDepartment of Physics & Astronomy, Department of Computer ScienceLouisiana State University, Baton Rouge, LA 70803-4001
Priya Vashishta
Affiliation:
Concurrent Computing Laboratory for Material SimulationsDepartment of Physics & Astronomy, Department of Computer ScienceLouisiana State University, Baton Rouge, LA 70803-4001
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Abstract

We investigate early stages of sintering of silicon nitride (Si3N4) nanoclusters by molecular-dynamics (MD) simulations on parallel computers. Within 100 pico seconds, an asymmetric neck is formed between nanocrystals at 2,000K. In the neck region, there are more four-fold than three-fold coordinated Si atoms. In contrast, amorphous nanoclusters develop a symmetric neck, which has nearly the same number of three-fold and four-fold coordinated Si atoms. In the case of sintering among three nanoclusters, a chain-like structure forms in 200 pico seconds. The present study shows that sintering is driven by rapid diffusion of surface atoms and cluster rearrangement.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 408: Symposium P – Materials Theory, Simulations, and Parallel Algorithms , 1995 , 181
Copyright
Copyright © Materials Research Society 1996

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