OATAO - Open Archive Toulouse Archive Ouverte Open Access Week

First-principles study of sulfur multi-absorption in nickel and its segregation to the Ni(100) and Ni(111) surfaces

Kandaskalov, Dmytro and Monceau, Daniel and Mijoule, Claude and Connétable, Damien First-principles study of sulfur multi-absorption in nickel and its segregation to the Ni(100) and Ni(111) surfaces. (2013) Surface Science, 617. 15-21. ISSN 0039-6028

[img]
Preview
(Document in English)

PDF (Author's version) - Requires a PDF viewer such as GSview, Xpdf or Adobe Acrobat Reader
776kB

Official URL: http://dx.doi.org/10.1016/j.susc.2013.06.019

Abstract

It is of both experimental and fundamental interest to understand the sulfur (S) properties of metallic alloys. Therefore, in this work, we present the physical and chemical properties of sulfur in Ni–fcc solid solution and its chemisorption on the Ni(100) and Ni(111) surfaces using the density functional theory. It is shown that the substitutional site is more stable than the interstitial sites because of a significant“vacancy–sulfur”interaction and steric effects. The migration mechanism of S atoms in a solid solution is presented in detail, and our results are compared to the experimental data. We also discuss the interactions between sulfur and the vacancies. Adsorption of S on the Ni(100) and Ni(111) surfaces arises preferably on the most coordinated sites. A large segregation energy is calculated for the Ni(100) and Ni(111) surfaces.

Item Type:Article
Additional Information:Thanks to Elsevier editor. The definitive version is available at http://www.sciencedirect.com The original PDF of the article can be found at Sciencedirect website : http://www.sciencedirect.com/science/article/pii/S003960281300191X
HAL Id:hal-01170366
Audience (journal):International peer-reviewed journal
Uncontrolled Keywords:
Institution:French research institutions > Centre National de la Recherche Scientifique - CNRS (FRANCE)
Université de Toulouse > Institut National Polytechnique de Toulouse - INPT (FRANCE)
Université de Toulouse > Université Toulouse III - Paul Sabatier - UPS (FRANCE)
Laboratory name:
Statistics:download
Deposited By: cirimat webmestre
Deposited On:01 Jul 2015 12:32

Repository Staff Only: item control page