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Atomistic Simulations of fcc Pt75Ni25 and Pt75Re25 Cubo-octahedral Nanoparticles

Published online by Cambridge University Press:  21 March 2011

Guofeng Wang ,
M.A. Van Hove ,
P.N. Ross  and
M.I. Baskes
Guofeng Wang
Affiliation:
Materials Sciences Division, Lawrence Berkeley National Laboratory, University of California, Berkeley, CA 94720
M.A. Van Hove
Affiliation:
Materials Sciences Division, Lawrence Berkeley National Laboratory, University of California, Berkeley, CA 94720 Advanced Light Source, Lawrence Berkeley National Laboratory, University of California, Berkeley, CA 94720 Department of Physics, University of California, Davis, CA 95616
P.N. Ross
Affiliation:
Materials Sciences Division, Lawrence Berkeley National Laboratory, University of California, Berkeley, CA 94720
M.I. Baskes
Affiliation:
MST-8 Structure and Property Relations Group, Los Alamos National Laboratory, Los Alamos, NM 87545
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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.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 818: Symposium M – Nanoparticles and Nanowire Building Blocks-Synthesis, Processing, Characterization and Theory , 2004 , M5.8.1
Copyright
Copyright © Materials Research Society 2004

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