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- W1963520718 abstract "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 ${mathrm{Fe}}_{1ensuremath{-}x}{mathrm{C}}_{x}$ nanoparticles ($x=0--0.16$, $N=80--1000$, nonmagic numbers) by $40--60phantom{rule{0.3em}{0ex}}mathrm{K}$; 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 $1.1--1.6text{ensuremath{-}}mathrm{nm}$-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." @default.
- W1963520718 created "2016-06-24" @default.
- W1963520718 creator A5006314784 @default.
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- W1963520718 date "2007-05-17" @default.
- W1963520718 modified "2023-10-17" @default.
- W1963520718 title "Theoretical study of the thermal behavior of free and alumina-supported Fe-C nanoparticles" @default.
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