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..

1. Novikova A.A., Kiseleva T.Yu., Tarasov B.P., Muradyan V.E. Issledovanie mikrostruktury uglerodnogo nanomateriala, polu-chennogo na zhelezo-nikelevom katalizatore [Research of a microstructure of carbon nanomaterial produced on the iron-nickel catalyst]. Poverhnost’. Rentgenovskie, sinkhrotronnye i neitronnye issledovaniya [Surface. X-ray, synchrotron and neutron research], 2004, no. 3, pp. 70-73.

2. Mutigullin I.V., Bazhanov D.I.., Ilyushin A.S. Vliyanie stepeni pokrytiya uglerodom na vozmozhnost formirovaniya tverdogo rastvora vnedreniya v podpoverkhnostnom sloe zheleza (001) i (111) [Effect of a degree of a carbon coating on formation of an interstitial solution in a subsurface layer of iron (001) and (111)]. Fizika tverdogo tela [Solid state physics], 2011, vol. 53, iss. 3, pp. 558-563.

3. Jonathan E. Mueller, Adri C.T. van Duin, and William A. Goddard III. Structures, Energetics and Reaction Barriers for CHx Bound to the Nickel (111) Surface. J. Phys. Chem. C. 2009, vol. 113, no. 47, pp. 20290-20306.

4. Kresse G., Furthmüller J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54, 11169 (1996).

5. Kresse G., Joubert D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 59, 1758 (1999).

6. Momma K., Izumi F. VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data. J. Appl. Crystallogr., 44, 1272-1276 (2011).