Theoretical study of the thermal behaviour of free and alumina-supported Fe-C nanoparticles

Jiang, A. (author)

Awasthi, N. (author)

Kolmogorov, A. N. (author)

Setyawan, W. (author)

Bolton, Kim (author): Gothenburg University,Göteborgs universitet,Högskolan i Borås,Institutionen Ingenjörshögskolan,Institutionen för fysik (GU),Department of Physics (GU)

Harutyunyan, A. (author)

Curtarolo, S. (author)

(creator_code:org_t)

American Physical Society, 2007
2007
English.
In: Physical Review B Condensed Matter. - : American Physical Society. - 0163-1829 .- 1095-3795. ; 75:20

Related links:: https://urn.kb.se/re...; show more...; https://doi.org/10.1...; https://gup.ub.gu.se...; show less...

Abstract Subject headings

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.

By the author/editor: Jiang, A.; Awasthi, N.; Kolmogorov, A. N ...; Setyawan, W.; Börjesson, A.; Bolton, Kim; show more...; Harutyunyan, A.; Curtarolo, S.; show less...

About the subject

NATURAL SCIENCES: NATURAL SCIENCES; and Physical Science ...; and Condensed Matter ...

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