Interactions of iron implants in transition metals

Staněk, J.; Marest, G.; Jaffrézic, H.; Binczycka, H.

doi:10.1103/physrevb.52.8414

Cited by 25 publications

(18 citation statements)

References 18 publications

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“…In our calculations only the surface is allowed to relax: iron atoms are kept at their ideal positions because we assume that a reliable Fe-Fe interaction (e.g. Born-Mayer potential [59,60]) will be able to properly describe their energetics.…”

Section: B Results and Discussionmentioning

confidence: 99%

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

et al. 2007

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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.

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Section: B Results and Discussionmentioning

confidence: 99%

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

et al. 2007

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“…The interaction between the precipitated atoms is described by the Brenner potential, 17 which has been used previously to study CNT dynamics, including SWNT growth from metal particles. 14 The Fe-Fe interactions are described by many-body potentials which are based on the second moment approximation of the tight binding model, 19 and which are known to be suitable for studying the thermal properties of pure 18 and alloy 20 transition metal systems. The interaction between the Fe atoms and the dissolved C is described by the Johnson potential where the parameters have been fit to experimental iron-carbide data.…”

Section: Potential Energy Surface and Simulation Methodsmentioning

confidence: 99%

Molecular dynamics study of the catalyst particle size dependence on carbon nanotube growth

Ding

Rosén

Bolton

2004

The Journal of Chemical Physics

192

132

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The molecular dynamics method, based on an empirical potential energy surface, was used to study the effect of catalyst particle size on the growth mechanism and structure of single-walled carbon nanotubes (SWNTs). The temperature for nanotube nucleation (800-1100 K), which occurs on the surface of the cluster, is similar to that used in catalyst chemical vapor deposition experiments, and the growth mechanism, which is described within the vapor-liquid-solid model, is the same for all cluster sizes studied here (iron clusters containing between 10 and 200 atoms were simulated). Large catalyst particles, that contain at least 20 iron atoms, nucleate SWNTs and have a far better tubular structure than SWNTs nucleated from smaller clusters. In addition, the SWNTs that grow from the larger clusters have diameters that are similar to the cluster diameter, whereas the smaller clusters, which have diameters less than 0.5 nm, nucleate nanotubes that are approximately 0.6-0.7 nm in diameter. This is in agreement with the experimental observations that SWNT diameters are similar to the catalyst particle diameter, and that the narrowest free-standing SWNT is 0.6-0.7 nm.

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“…Previous investigations have shown that the many-body interaction potential, which is based on the second moment approximation of the tight binding model [4], is good for studying the thermal properties of the pure [5] and alloy [6] transition metal systems. The parameters for the iron cluster studied here are obtained by fitting the cohesive energy, lattice parameter and elastic constants of γ -Fe (fcc structure) to experimental data [7].…”

Section: Potential Energy Surface and Simulation Methodsmentioning

confidence: 99%

Molecular Dynamics Study of Iron Cluster Coalescence at Sub-Melting Point Temperatures

Ding

Bolton²,

Rosén³

2005

Clusters and Nano-Assemblies

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The coalescence of two iron clusters (Fe300+Fe300 → Fe600) at temperatures below the cluster melting points has been studied by molecular dynamics (MD). At temperatures ≈200°C below the melting point phase change from the icosahedral Fe300 structure to the face centered cubic (fcc) Fe600 structure occurs even though the clusters are not molten. Moreover, surface melting is not required for the coalescence or the phase change. At lower temperatures elongated Fe600 clusters that are not fcc, and that may be metastable, are formed.

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Interactions of iron implants in transition metals

Cited by 25 publications

References 18 publications

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

Molecular dynamics study of the catalyst particle size dependence on carbon nanotube growth

Molecular Dynamics Study of Iron Cluster Coalescence at Sub-Melting Point Temperatures

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