Size Dependent Phase Diagrams of Nickel-Carbon Nanoparticles.


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 3 nm (807 Ni atoms). A tight binding model for interatomic interactions drives the grand canonical Monte Carlo simulations used to locate solid, core shell and… (More)
DOI: 10.1103/PhysRevLett.115.205502


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