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Theoretical study of the thermal behaviour of free and alumina-supported Fe-C nanoparticles
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2007 (English)In: Physical Review B Condensed Matter, ISSN 0163-1829, E-ISSN 1095-3795, Vol. 75Article in journal (Refereed)
Abstract [en]

The thermal behavior of free and alumina-supported iron-carbon nanoparticles is investigated via molecular-dynamics simulations, in which the effect of the substrate is treated with a simple Morse potential fitted to ab initio data. We observe that the presence of the substrate raises the melting temperature of medium and large Fe1-xCx nanoparticles (x=0-0.16, N=80-1000, nonmagic numbers) by 40-60 K; it also plays an important role in defining the ground state of smaller Fe nanoparticles (N=50-80). The main focus of our study is the investigation of Fe-C phase diagrams as a function of the nanoparticle size. We find that as the cluster size decreases in the 1.1-1.6-nm-diameter range, the eutectic point shifts significantly not only toward lower temperatures, as expected from the Gibbs-Thomson law, but also toward lower concentrations of C. The strong dependence of the maximum C solubility on the Fe-C cluster size may have important implications for the catalytic growth of carbon nanotubes by chemical-vapor deposition.

Place, publisher, year, edition, pages
American Physical Society , 2007. Vol. 75
Keyword [en]
modelering, kolnanorör
Keyword [sv]
Energi och material
National Category
Engineering and Technology
Identifiers
URN: urn:nbn:se:hb:diva-2307DOI: 10.1103/PhysRevB.75.205426Local ID: 2320/2984OAI: oai:DiVA.org:hb-2307DiVA: diva2:870397
Available from: 2015-11-13 Created: 2015-11-13

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Börjesson, A.Bolton, Kim
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