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Thermodynamics of carbon in iron nanoparticles at low temperature: reduced solubility and size-induced nucleation of cementite
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2010 (English)In: Physics Procedia, ISSN 1875-3892, E-ISSN 1875-3892, Vol. 6, p. 16-26Article in journal (Refereed) Published
Abstract [en]

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-, limitedand no-growth.

Place, publisher, year, edition, pages
Elsevier BV , 2010. Vol. 6, p. 16-26
Keywords [sv]
datormodellering, Energi och material
National Category
Materials Chemistry
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URN: urn:nbn:se:hb:diva-2970DOI: 10.1016/j.phpro.2010.09.023Local ID: 2320/7326OAI: oai:DiVA.org:hb-2970DiVA, id: diva2:871064
Available from: 2015-11-13 Created: 2015-11-13 Last updated: 2017-12-04Bibliographically approved

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Bolton, Kim

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