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

Publication ,  Journal Article
Jiang, A; Awasthi, N; Kolmogorov, AN; Setyawan, W; Börjesson, A; Bolton, K; Harutyunyan, AR; Curtarolo, S
Published in: Physical Review B - Condensed Matter and Materials Physics
May 17, 2007

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-x Cx 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. © 2007 The American Physical Society.

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Published In

Physical Review B - Condensed Matter and Materials Physics

DOI

EISSN

1550-235X

ISSN

1098-0121

Publication Date

May 17, 2007

Volume

75

Issue

20

Related Subject Headings

  • Fluids & Plasmas
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences
 

Citation

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Jiang, A., Awasthi, N., Kolmogorov, A. N., Setyawan, W., Börjesson, A., Bolton, K., … Curtarolo, S. (2007). Theoretical study of the thermal behavior of free and alumina-supported Fe-C nanoparticles. Physical Review B - Condensed Matter and Materials Physics, 75(20). https://doi.org/10.1103/PhysRevB.75.205426
Jiang, A., N. Awasthi, A. N. Kolmogorov, W. Setyawan, A. Börjesson, K. Bolton, A. R. Harutyunyan, and S. Curtarolo. “Theoretical study of the thermal behavior of free and alumina-supported Fe-C nanoparticles.” Physical Review B - Condensed Matter and Materials Physics 75, no. 20 (May 17, 2007). https://doi.org/10.1103/PhysRevB.75.205426.
Jiang A, Awasthi N, Kolmogorov AN, Setyawan W, Börjesson A, Bolton K, et al. Theoretical study of the thermal behavior of free and alumina-supported Fe-C nanoparticles. Physical Review B - Condensed Matter and Materials Physics. 2007 May 17;75(20).
Jiang, A., et al. “Theoretical study of the thermal behavior of free and alumina-supported Fe-C nanoparticles.” Physical Review B - Condensed Matter and Materials Physics, vol. 75, no. 20, May 2007. Scopus, doi:10.1103/PhysRevB.75.205426.
Jiang A, Awasthi N, Kolmogorov AN, Setyawan W, Börjesson A, Bolton K, Harutyunyan AR, Curtarolo S. Theoretical study of the thermal behavior of free and alumina-supported Fe-C nanoparticles. Physical Review B - Condensed Matter and Materials Physics. 2007 May 17;75(20).

Published In

Physical Review B - Condensed Matter and Materials Physics

DOI

EISSN

1550-235X

ISSN

1098-0121

Publication Date

May 17, 2007

Volume

75

Issue

20

Related Subject Headings

  • Fluids & Plasmas
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences