Physics

Ab initio modeling of segregation of iron atoms on the $(111)$ nickel surface

G. P. Viatkin, S. I. Morozov

South Ural State University

Abstract: The paper is devoted to computer modeling of surface alloys $\mathrm{Ni}$-based ab initio methods. Obtained surface model alloys $\mathrm{Ni}(111)$, calculated their physical properties: relaxation, surface energy, work function. Effect of location of the $\mathrm{Fe}$ atoms on these characteristics is studied.

Keywords: computer modeling; ab initio methods; surface; nickel; iron; segregation; relaxation.

UDC: 669.24.056.9:004+539.211

Received: 11.03.2015

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