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Iron-carbide cluster thermal dynamics for catalyzed carbon nanotube growth

Author(s)
Ding, FBolton, KRosen, A
Issued Date
2004-07
DOI
10.1116/1.1752895
URI
https://scholarworks.unist.ac.kr/handle/201301/31433
Fulltext
https://avs.scitation.org/doi/10.1116/1.1752895
Citation
JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A, v.22, no.4, pp.1471 - 1476
Abstract
Molecular dynamics simulations have been used to study the thermal behavior of FeN-mCm clusters where N, the total number of atoms, extends up to 2400. Comparison of the computed results with experimental data shows that the simulations yield the correct trends for the liquid-solid region of the iron-carbide phase diagram as well as the correct dependence of cluster melting point as a function of cluster size. The calculation indicates that, when carbon nanotubes (CNTs) are grown on large (>3-4 nm) catalyst particles at low temperatures (<1200 K), the catalyst particles are not completely molten. It is argued that the mechanism of CNT growth under these conditions may be governed by the surface melting of the cluster.
Publisher
A V S AMER INST PHYSICS
ISSN
0734-2101
Keyword
SMALL PARTICLESTRANSITION-METALSMELTING-POINTMODELNANOCLUSTERSNANOCRYSTALSSTABILITYPHASETIN

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