title: CoAl(001) surface structures: a kinetic Monte Carlo simulation.
abstract: The growth processes of CoAl(001) films are studied by kinetic Monte Carlo simulations (KMC) combined with first principle calculations. The calculation results show that (i) for stoichiometric CoAl(001) films, the surface is occupied by pure Al; (ii) for Co slightly enriched films, the Co anti-sites segregate on the surface with a c(2 × 2) short range order; (iii) there is a peak value for the number of Co anti-sites on the surface with a change of temperature. At high temperature, the number of anti-sites c(Co)(s) on the surface is low because of the entropy effect. At low temperature, c(Co)(s) is also low because of the frozen effect. These results are in agreement with experiments, which means that the kinetic effects are important to the surface structures of CoAl(001).
authors.affiliation: Department of Physics and Key Laboratory of Atomic and Molecular Nanoscience (Ministry of Education), Tsinghua University, Beijing 100084, People's Republic of China.
authors.forename: Zhongjie
authors.initials: Z
authors.lastname: Xu
authors.forename: Jun
authors.initials: J
authors.lastname: Ni