Predicting the segregation profile of the Pt25Rh75(100) surface from first-principles

The segregation profile of the Pt(25)Rh(75)(100) surface is studied by the combination of density functional theory calculations with the cluster-expansion method and Monte Carlo simulations. We construct the stability diagram for the surface layers, which allows the prediction of the most stable at...

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Veröffentlicht in:	Journal of physics. Condensed matter 2010-09, Vol.22 (38), p.384203-384203
Hauptverfasser:	Welker, P, Wieckhorst, O, Kerscher, T C, Müller, S
Format:	Artikel
Sprache:	eng
Schlagworte:	Clusters Composition defects and impurities Computer simulation Condensed matter Condensed matter: structure, mechanical and thermal properties Density functional theory Exact sciences and technology Mathematical analysis Monte Carlo methods Physics Segregations Solid surfaces and solid-solid interfaces Surface layer Surfaces and interfaces thin films and whiskers (structure and nonelectronic properties)
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