Title: Construction of modified embedded atom method potentials for the study of the bulk phase behaviour in binary Pt-Rh, Pt-Pd, Pd-Rh and ternary Pt-Pd-Rh alloys
Authors: Luyten, Jan ×
De Keyzer, Jozefien
Wollants, Patrick
Creemers, Claude #
Issue Date: Jun-2009
Publisher: Pergamon Press
Series Title: CALPHAD. Computer Coupling of Phase Diagrams and Thermochemistry vol:33 issue:2 pages:370-376
Abstract: A first attempt is made to simulate the solid part of the phase diagram of the ternary Pt-Pd-Rh system. To this end, Monte Carlo (MC) simulations are combined with the Modified Embedded Atom Method (MEAM) and optimised parameters entirely based on Density Functional Theory (DFT) data. This MEAM potential is first validated by calculating the heat of mixing or the demixing phase boundary for the binary subsystems Pt-Rh, Pt-Pd and Pd-Rh. For the disordered alloy systems Pt-Rh and Pt-Pd, the MC/MEAM simulation results show a slightly exothermic heat of mixing, thereby contradicting any demixing behaviour, in agreement with other theoretical results. For the Pd-Rh system the experimentally observed demixing region is very well reproduced by the MC/MEAM simulations. The extrapolation of the MEAM potentials to ternary systems is next validated by comparing DFT calculations for the energy of formation of ordered Pt-Pd-Rh compounds with the corresponding MEAM energies. Finally, the validated potential is used for the calculation of the ternary phase diagram at 600 K. (C) 2008 Elsevier Ltd. All rights reserved.
ISSN: 0364-5916
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Chemical and Extractive Metallurgy Section (-)
Process Engineering for Sustainable Systems Section
Soft Matter, Rheology and Technology 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
Sustainable Chemical Process Technology TC, Technology Campus Diepenbeek
× corresponding author
# (joint) last author

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