Surface segregation in Pt25Rh75 alloys studied by Monte Carlo simulations and the modified embedded atom method

J. Luyten; M. Schurmans; C. Creemers; B.S. Bunnik; G.J. Kramer

doi:10.1016/j.susc.2007.01.023

Surface segregation in Pt25Rh75 alloys studied by Monte Carlo simulations and the modified embedded atom method

J. Luyten, M. Schurmans, C. Creemers, B.S. Bunnik, G.J. Kramer

Onderzoeksoutput: Bijdrage aan tijdschrift › Tijdschriftartikel › Academic › peer review

13 Citaten (Scopus)

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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 interat. interactions, new MEAM parameters are derived, based on ab initio d. functional theory (DFT) data. Subsequently, the temp. dependent surface segregation to the low index single crystal surfaces of a Pt25Rh75 alloy is calcd. with this new parameter set. The simulation results are then confronted with available exptl. and theor. work. A peculiarity of the Pt-Rh system is the possible presence of a bulk demixing region at lower temps. This demixing behavior is still contested up to now. Our results are in contradiction with such a phase sepn. behavior.

Originele taal-2	Engels
Pagina's (van-tot)	1668-1676
Tijdschrift	Surface Science
Volume	601
Nummer van het tijdschrift	7
DOI's	https://doi.org/10.1016/j.susc.2007.01.023
Status	Gepubliceerd - 2007

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10.1016/j.susc.2007.01.023

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title = "Surface segregation in Pt25Rh75 alloys studied by Monte Carlo simulations and the modified embedded atom method",

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 interat. interactions, new MEAM parameters are derived, based on ab initio d. functional theory (DFT) data. Subsequently, the temp. dependent surface segregation to the low index single crystal surfaces of a Pt25Rh75 alloy is calcd. with this new parameter set. The simulation results are then confronted with available exptl. and theor. work. A peculiarity of the Pt-Rh system is the possible presence of a bulk demixing region at lower temps. This demixing behavior is still contested up to now. Our results are in contradiction with such a phase sepn. behavior.",

author = "J. Luyten and M. Schurmans and C. Creemers and B.S. Bunnik and G.J. Kramer",

year = "2007",

doi = "10.1016/j.susc.2007.01.023",

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T1 - Surface segregation in Pt25Rh75 alloys studied by Monte Carlo simulations and the modified embedded atom method

AU - Luyten, J.

AU - Schurmans, M.

AU - Creemers, C.

AU - Bunnik, B.S.

AU - Kramer, G.J.

PY - 2007

Y1 - 2007

N2 - 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 interat. interactions, new MEAM parameters are derived, based on ab initio d. functional theory (DFT) data. Subsequently, the temp. dependent surface segregation to the low index single crystal surfaces of a Pt25Rh75 alloy is calcd. with this new parameter set. The simulation results are then confronted with available exptl. and theor. work. A peculiarity of the Pt-Rh system is the possible presence of a bulk demixing region at lower temps. This demixing behavior is still contested up to now. Our results are in contradiction with such a phase sepn. behavior.

AB - 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 interat. interactions, new MEAM parameters are derived, based on ab initio d. functional theory (DFT) data. Subsequently, the temp. dependent surface segregation to the low index single crystal surfaces of a Pt25Rh75 alloy is calcd. with this new parameter set. The simulation results are then confronted with available exptl. and theor. work. A peculiarity of the Pt-Rh system is the possible presence of a bulk demixing region at lower temps. This demixing behavior is still contested up to now. Our results are in contradiction with such a phase sepn. behavior.

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DO - 10.1016/j.susc.2007.01.023

M3 - Article

SN - 0039-6028

VL - 601

SP - 1668

EP - 1676

JO - Surface Science

JF - Surface Science

IS - 7

ER -

Surface segregation in Pt25Rh75 alloys studied by Monte Carlo simulations and the modified embedded atom method

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