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Title: Surface segregation in Pt25Rh75 alloys studied by Monte Carlo simulations and the modified embedded atom method
Authors: Luyten, Jan ×
Schurmans, Maarten
Creemers, Claude
Bunnik, Bouke S
Kramer, Gert Jan #
Issue Date: Apr-2007
Publisher: North-Holland Pub. Co.
Series Title: Surface Science vol:601 issue:7 pages:1668-1676
Abstract: In this work, surface segregation in Pt25Rh75 alloys is studied by Monte Carlo (MC) simulations, combined with the modified embedded atom method (MEAM). First, for a more accurate description of the interatomic interactions, new MEAM parameters are derived, based on ab initio density functional theory (DFT) data. Subsequently, the temperature dependent surface segregation to the low index single crystal surfaces of a Pt25Rh75 alloy is calculated with this new parameter set. The simulation results are then confronted with available experimental and theoretical work. A peculiarity of the Pt-Rh system is the possible presence of a bulk demixing region at lower temperatures. This demixing behaviour is still contested up to now. Our results are in contradiction with such a phase separation behaviour. (c) 2007 Elsevier B.V. All rights reserved.
URI: 
ISSN: 0039-6028
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Process Engineering for Sustainable Systems Section
Bio- & Chemical Systems Technology, Reactor Engineering and Safety Section
Sustainable Chemical Process Technology TC, Technology Campus De Nayer Sint-Katelijne-Waver
Sustainable Chemical Process Technology TC
× corresponding author
# (joint) last author

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