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Molecular Dynamics Simulation of Nanoparticle Chain Aggregate Sintering

Published online by Cambridge University Press:  26 February 2011

Takumi Hawa  and
Michael R Zachariah
Takumi Hawa
Affiliation:
takumi.hawa@nist.gov, University of Maryland, Mechanical Engineering, NIST, 100 Bureau Dr. Stop 8360, Bldg. 221, Rm# B358, Gaithersburg, MD, 20899, United States, 301-975-5235, 301-869-5924
Michael R Zachariah
Affiliation:
mrz@umd.edu, University of Maryland, College Park, MD, 20742, United States
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Abstract

Sintering of silicon nanoparticle chain aggregates are investigated using molecular dynamics (MD) simulations at 1500 K, which is about melting temperature at the size range we tested. The straight chain aggregates consist of upto 40 particles and the primary particles of 2.5 to 5 nm sizes are considered. The sintering time increases with increase the total volume of the chain aggregate or with increase the exposed initial surface area of the chain. A mathematical model was developed to describe the dynamics of sintering of chain aggregates. The model was able to predict the sintering time with excellent agreement with the results obtained from MD simulations. We also studied the chain aggregate that has a secondary branch coming out from the edge of the primary branch (L-shape) and from the middle of the primary branch (T-shape). In general, sintering time changes as much as 30% of that of a straight chain which contains the same volume of particles.

Keywords

simulationsinteringparticulate
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 978: Symposium GG – Multiscale Modeling of Materials , 2006 , 0978-GG16-04
Copyright
Copyright © Materials Research Society 2007

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