Size Dependent Phase Diagrams of Nickel-Carbon Nanoparticles

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