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Molecular Dynamics Investigation of Carbon Diffusivity in Metal Nanoparticles During CVD-Based Nanotube Fabrication Process

[+] Author Affiliations
Mahmoud Reza Hosseini, Nader Jalili

Clemson University

Paper No. IMECE2006-15222, pp. 475-482; 8 pages
  • ASME 2006 International Mechanical Engineering Congress and Exposition
  • Heat Transfer, Volume 1
  • Chicago, Illinois, USA, November 5 – 10, 2006
  • Conference Sponsors: Heat Transfer Division
  • ISBN: 0-7918-4784-5 | eISBN: 0-7918-3790-4
  • Copyright © 2006 by ASME


In this paper, molecular dynamics technique is utilized to investigate carbon molecules diffusivity into iron oxide nanoparticles such as FeO and Fe2 O3 . Such nanoparticles can be used during carbon nanotube (CNT) synthesis process in a chemical vapor deposition (CVD) system. Several simulations are conducted in the atmospheric pressure condition and for different temperatures ranging from 500 to 1100°C, which is common range for multi-walled and single-walled CNT (MWCNT and SWCNT) fabrication. The mean square displacement (MSD) diagrams and their corresponding diffusivity of the carbon molecules into the nanoparticles are then plotted. The results are compared with those obtained after adding silicon molecular structure to the each nanoparticle as substrate. The results From NPT/NVE (pressure constant-temperature constant/velocity constant-energy constant) simulations show that for each nanoparticle, the diffusivity increases as higher temperatures considered in the simulation. However, the corresponding diffusivity rate doesn't necessarily increase. In the diffusivity diagrams, three distinctive temperature regions are observed. In the temperature regions where MWCNT and SWCNT are commonly produced, decreasing in diffusivity rate is observed, while in transition region where CNTs change from multi-walled to single-walled, the diffusivity increases for both simulated metal nanoparticles. Finally, by investigating and comparing diffusivity diagrams of each nanoparticle, before and after adding silicon as substrate, it is observed that the effects of silicon layer decreases the amount of carbon molecules diffusivity. This decrease is more considerable in higher temperatures. The obtained information from this study helps to understand the growth rate and formation mechanism of MWCNT/SWCNT and their relationship with carbon diffusivity in metal nanoparticles in great detail which are important keys in controlling nanotube properties.

Copyright © 2006 by ASME



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