Theoretical study of segregation of Zn and Pd in Pd–Zn alloys
Publication type: Journal Article
Publication date: 2004-01-01
scimago Q2
wos Q3
SJR: 0.419
CiteScore: 3.5
Impact factor: 1.8
ISSN: 00396028, 18792758
Materials Chemistry
Surfaces, Coatings and Films
Condensed Matter Physics
Surfaces and Interfaces
Abstract
Surface segregation of Zn and Pd in PdZn alloys was investigated based on density functional calculations using periodic slab models. The segregation propensity of Pd–Zn films was found to be support-dependent: Zn showed a stronger propensity to segregate on Zn support than on Pd support; likewise, for Pd the propensity was stronger on Pd support than on Zn support. In self-supported 1:1 alloy films, segregation of neither Zn nor Pd was favorable. Segregation was suppressed due to the fact that Pd–Zn heteronuclear bonds are stronger than the corresponding homonuclear bonds Pd–Pd and Zn–Zn. However, in films rich in Zn or Pd, segregation of the dominant component was possible. For instance, when a monolayer of Pd is deposited on a Zn(0 0 0 1) film, segregation of Zn is calculated energetically favorable, in agreement with experimental observations. With increasing Zn concentration in the top surface layer, the corrugation of alloy films was reduced.
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Metrics
55
Total citations:
55
Citations from 2024:
5
(9.09%)
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GOST
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Chen Z., Neyman K., Rösch N. Theoretical study of segregation of Zn and Pd in Pd–Zn alloys // Surface Science. 2004. Vol. 548. No. 1-3. pp. 291-300.
GOST all authors (up to 50)
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Chen Z., Neyman K., Rösch N. Theoretical study of segregation of Zn and Pd in Pd–Zn alloys // Surface Science. 2004. Vol. 548. No. 1-3. pp. 291-300.
Cite this
RIS
Copy
TY - JOUR
DO - 10.1016/j.susc.2003.11.018
UR - https://doi.org/10.1016/j.susc.2003.11.018
TI - Theoretical study of segregation of Zn and Pd in Pd–Zn alloys
T2 - Surface Science
AU - Chen, Zhao-Xu
AU - Neyman, Konstantin
AU - Rösch, Notker
PY - 2004
DA - 2004/01/01
PB - Elsevier
SP - 291-300
IS - 1-3
VL - 548
SN - 0039-6028
SN - 1879-2758
ER -
Cite this
BibTex (up to 50 authors)
Copy
@article{2004_Chen,
author = {Zhao-Xu Chen and Konstantin Neyman and Notker Rösch},
title = {Theoretical study of segregation of Zn and Pd in Pd–Zn alloys},
journal = {Surface Science},
year = {2004},
volume = {548},
publisher = {Elsevier},
month = {jan},
url = {https://doi.org/10.1016/j.susc.2003.11.018},
number = {1-3},
pages = {291--300},
doi = {10.1016/j.susc.2003.11.018}
}
Cite this
MLA
Copy
Chen, Zhao-Xu, et al. “Theoretical study of segregation of Zn and Pd in Pd–Zn alloys.” Surface Science, vol. 548, no. 1-3, Jan. 2004, pp. 291-300. https://doi.org/10.1016/j.susc.2003.11.018.
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