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
作者： J. Luyten , J. De Keyzer , P. Wollants , C. Creemers
DOI: 10.1016/J.CALPHAD.2008.10.007
关键词: Phase diagram 、 Phase (matter) 、 Ternary operation 、 Entropy of mixing 、 Physical chemistry 、 Density functional theory 、 Phase boundary 、 Atom 、 Thermodynamics 、 Interatomic potential 、 Chemistry
摘要: Abstract A first attempt is made to simulate the solid part of phase diagram ternary Pt–Pd–Rh system. To this end, Monte Carlo (MC) simulations are combined with Modified Embedded Atom Method (MEAM) and optimised parameters entirely based on Density Functional Theory (DFT) data. This MEAM potential validated by calculating heat mixing or demixing boundary for binary subsystems Pt–Rh, Pt–Pd Pd–Rh. For disordered alloy systems Pt–Rh Pt–Pd, MC/MEAM simulation results show a slightly exothermic mixing, thereby contradicting any behaviour, in agreement other theoretical results. Pd–Rh system experimentally observed region very well reproduced simulations. The extrapolation potentials next comparing DFT calculations energy formation ordered compounds corresponding energies. Finally, used calculation at 600 K.
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