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

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

2006-12-21

arxiv.org/abs/cond-mat/0612562v1

Phys. Rev. B 75, 205426 (2007)

Physics

Condensed Matter

Materials Science

13 pages, 11 figures, higher quality figures can be seen in article 9 at http://alpha.mems.duke.edu/wahyu/

Scientific paper

10.1103/PhysRevB.75.205426

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 $Fe_{1-x}C_x$ nanoparticles ($x$ = 0-0.16, $N$ = 80-1000, non- magic 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.

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