Surface segregation of Pt in gamma '-Ni3Al: A first-principles study

TitleSurface segregation of Pt in gamma '-Ni3Al: A first-principles study
Publication TypeJournal Article
Year of Publication2007
AuthorsJiang C, Gleeson B
Journal TitleActa Materialia
Date PublishedMar
Type of ArticleArticle
ISBN Number1359-6454
Accession NumberISI:000245138000015
Keywordsal, ALLOY SURFACES, atomic-structure, augmented-wave method, ENERGY ELECTRON-DIFFRACTION, first-principle electron theory, MULTILAYER RELAXATION, ni, NI3AL, nickel alummides, platinum, point defects, reversal, SANDWICH SEGREGATION, surface segregation

We performed first-principles stab calculations based on the density functional theory to investigate the surface segregation behavior of Pt on the clean (100), (110) and (111) surfaces of gamma'-Ni3Al. The results clearly indicate that Pt has a strong tendency to surface segregate in all three low-index surface orientations. Such a conclusion is in complete agreement with a recent experimental finding that Pt segregates to the clean Ni3Al(111) surface. The tendency of Pt to surface segregate also helps to explain why Pt addition is beneficial to the oxidation resistance of Ni3Al. (c) 2006 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Alternate JournalActa Mater.