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Article
Atomistic Simulations of fcc Pt75Ni25 and Pt75Re25 Cubo-octahedral Nanoparticles
MRS Online Proceedings Library (2004)
  • Guofeng Wang, Materials Sciences Division, Lawrence Berkeley National Laboratory, University of California, Berkeley, CA 94720
  • M.A. Van Hove, Materials Sciences Division, Lawrence Berkeley National Laboratory, University of California, Berkeley, CA 94720
  • P.N. Ross, Materials Sciences Division, Lawrence Berkeley National Laboratory, University of California, Berkeley, CA 94720
  • M.I. Baskes, MST-8 Structure and Property Relations Group, Los Alamos National Laboratory, Los Alamos, NM 87545
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.
Disciplines
Publication Date
2004
DOI
10.1557/PROC-818-M5.8.1
Citation Information
Guofeng Wang, M.A. Van Hove, P.N. Ross and M.I. Baskes. "Atomistic Simulations of fcc Pt75Ni25 and Pt75Re25 Cubo-octahedral Nanoparticles" MRS Online Proceedings Library Vol. 818 (2004) p. M5.8.1 - M5.8.6 ISSN: 19464274
Available at: http://works.bepress.com/mavanhove/76/