Thermodynamics of carbon in iron nanoparticles at low temperature: Reduced solubility and size-induced nucleation of cementite

In this manuscript we present the thermodynamics of iron-carbon nano particles at low temperature. By combining classical molecular dynamics simulations, ab initio calculations, finite temperature thermodynamics modeling, and the "size/pressure approximation", we address carbon-induced fluidization, size-induced eutectic point shift, and reduced solubility at the nanoscale. The results are used to describe, as functions of particle size, three scenarios in the catalytic chemical vapor deposition growth of single single-walled carbon nanotubes, corresponding to steady state-, limited- and no-growth. © 2010 Published by Elsevier Ltd.

Full Text

Duke Authors

Cited Authors

  • Curtaroloa, S; Awasthia, N; Setyawana, W; Lia, N; Jianga, A; Tan, TY; Morab, E; Boltonc, K; Harutyunyanb, AR

Published Date

  • 2010

Published In

Volume / Issue

  • 6 /

Start / End Page

  • 16 - 26

International Standard Serial Number (ISSN)

  • 1875-3884

Digital Object Identifier (DOI)

  • 10.1016/j.phpro.2010.09.023

Citation Source

  • SciVal