Melting and fragmentation of nickel nanoparticles: Molecular-dynamics simulations

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Gunes B., Erkoc S.

INTERNATIONAL JOURNAL OF MODERN PHYSICS C, vol.11, no.8, pp.1567-1580, 2000 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 11 Issue: 8
  • Publication Date: 2000
  • Doi Number: 10.1142/s0129183100001437
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.1567-1580
  • Keywords: nickel clusters, melting, fragmentation, empirical potentials, nanoparticles, molecular-dynamics, POTENTIAL-ENERGY FUNCTION, STRUCTURAL TRANSITIONS, SMALL CLUSTERS, HEAT-CAPACITY, CHEN VERSION, PB CLUSTERS, ATOM, BULK, TEMPERATURE, COALESCENCE
  • Middle East Technical University Affiliated: No


Melting and fragmentation behaviors of Ni-429 cluster have been studied with molecular-dynamics simulations using a size-dependent empirical model potential energy function. To monitor thermal behaviors of the cluster, we calculated some physical quantities such as average potential energy per atom, specific heat, radial atomic distribution, bond length distribution, average interatomic distance, nearest neighbor distance and average coordination number as a function of temperature. The roles of the surface and core atoms in the melting and fragmentation process of the cluster are also investigated by considering the surface and the bulk coordination numbers of the cluster.