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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
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
Copyright
Copyright © Materials Research Society 1996

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