Ab Initio Modeling of Segregation of Iron Atoms on the (111) Nickel Surface
Authors
German Platonovich Viatkin
South Ural State University
Sergey Ivanovich Morozov
South Ural State University
Keywords:
computer modeling, ab initio methods, surface, nickel, iron, segregation, relaxation
Abstract
The paper is devoted to computer modeling of surface alloys Ni-based ab initio methods. Obtained surface model alloys Ni (111), calculated their physical properties: relaxation, surface energy, work function. Effect of location of the Fe atoms on these characteristics is studied.
Author Biographies
German Platonovich Viatkin, South Ural State University
Corresponding Member of Russian Academy Science, Dr. Sc. (Chemistry), Professor, General and Theoretical Physics Department
Sergey Ivanovich Morozov, South Ural State University
Cand. Sc. (Physics and Mathematics), Associate Professor, General and Theoretical Physics Department
