Atomistic Study of Surfaces and Interfaces of Fe-Cr and Fe-Cr-Al Alloys

: Kokko K, Granroth S, Heinonen MH, Perala RE, Kilpi T, Kukk E, Punkkinen MPJ, Nurmi E, Ropo M, Kuronen A, Vitos L

: L Pentti Karjalainen, David A Porter, Seppo A Järvenpää

: 2013

Materials Science Forum

: Materials Science Forum: Physical and Numerical Simulation of Materials Processing VII

: PHYSICAL AND NUMERICAL SIMULATION OF MATERIALS PROCESSING VII

: MATER SCI FORUM

: 762

: 728

: 733

: 6

: *****************

: 0255-5476

DOI: https://doi.org/10.4028/www.scientific.net/MSF.762.728

: http://www.scientific.net/MSF.762.728

Surface and interface properties of Fe-Cr, Fe-Al, and Fe-Cr-Al are studied using Exact Muffin-Tin Orbitals and Monte Carlo methods and with x-ray photoelectron and Auger electron techniques. Surface composition is investigated as a function of oxidation (heating) time. Hard x ray photoelectron spectroscopy (HAXPES) is used to scan non destructively the compositions below the surface. It is found that Cr boosts the Al segregation to the surface.

Al, alloys, Auger electron spectroscopy, Cr, Fe, first principles calculations, hard x-ray photoelectron spectroscopy, interface, Monte Carlo simulations, oxidation