Atomistic simulations of fcc Pt{sub 75}Ni{sub 25} and Pt{sub 75}Re{sub 25} cubo-octahedral nanoparticles
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Atomistic simulations of fcc Pt{sub 75}Ni{sub 25} and Pt{sub 75}Re{sub 25} cubo-octahedral nanoparticles

  • Author(s): Wang, Guofeng
  • Van Hove, M.A.
  • Ross, P.N.
  • Baskes, M.I.
  • et al.
Abstract

We have developed interatomic potentials for Pt-Ni and Pt-Re alloys within the modified embedded atom method (MEAM). Furthermore, we applied these potentials to study the equilibrium structures of Pt75Ni25 and Pt75Re25 nanoparticles at T=600 K using the Monte Carlo method. In this work, the nanoparticles are assumed to have disordered fcc cubo-octahedral shapes (terminated by {111} and {100} facets) and contain from 586 to 4033 atoms (corresponding to a diameter from 2.5 to 5 nm). It was found that, due to surface segregation, (1) the Pt75Ni25 nanoparticles form a surface-sandwich structure: the Pt atoms are enriched in the outermost and third atomic shells, while the Ni atoms are enriched in the second atomic shell; (2) the equilibrium Pt75Re25 nanoparticles adopt a core-shell structure: a Pt-enriched shell surrounding a Pt-deficient core.

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