Abstract
The carbon rich phase diagrams of nickel-carbon nanoparticles, relevant to catalysis and catalytic chemical vapor deposition synthesis of carbon nanotubes, are calculated for system sizes up to about 3nm (807 Ni atoms). A tight binding model for interatomic interactions drives the grand canonical MonteCarlo simulations used to locate solid, core shell and liquid stability domains, as a function of size, temperature, and carbon chemical potential or concentration. Melting is favored by carbon incorporation from the nanoparticle surface, resulting in a strong relative lowering of the eutectic temperature and a phase diagram topology different from the bulk one. This should lead to a better understanding of the nanotube growth mechanisms.
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