Viatkin G.P., Morozov S.I. Reconstruction of Ni (111) surface of Ni20-XMnX alloys

Abstract

The paper is dedicated to the computer simulation of a surface of Ni-based alloys by first-principles methods. The models of the surface of Ni(111) alloys were found, their physical properties (relaxation, surface energy, work function) were calculated. The influence of manganese atom positions on these characteristics was researched.

Keywords

Simulation, first-principles methods, surface, nickel, manganese, segregation, relaxation.

Viatkin German Platonovich – D.Sc. (Chemical), Corresponding Member of the Russian Academy of Sciences, Professor, President, South Ural State University (National Research University), Chelyabinsk, Russia. Phone: +7 (351) 265 43 21.

Morozov Sergey Ivanovich – Ph.D. (Physics and Mathematics), Associate Professor, South Ural State University (National Research University), Chelyabinsk, Russia. E-mail: This email address is being protected from spambots. You need JavaScript enabled to view it..

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Details: Published: 10 September 2015; Last Updated: 10 September 2015; Hits: 2448