Multiscale modeling of magnetic metals heteroepitaxial overlayers.

Abstract: In order to understand metal heteroepitaxy, modeling of corresponding phenomena and processes has to be performed at various levels, integrating across several length scales from nano (electronic, atomistic structure) to macro (continuum mechanics). In the present talk, the concept of multiscale modeling of heteroepitaxy is at first briefly outlined, consequently illustrative examples are given. Our multiscale approach combines calculation of parameters from first principles, atomistic Monte Carlo simulations, and methods applicable on macroscopic scale. Two problems will be discussed: (i) the calculation of island density in Fe/Mo(110) system, (ii) the determination of thermodynamical properties of surface alloy FexCo(1-x)/Cu(100). In the former case, we compare the island density obtained by kinetic Monte Carlo simulations with density calculated using rate equations, the comparison leads to feasible atomistic growth model. In the latter case, the calculations indicate a weak maximum of the Curie temperature as a function of composition of the iron-cobalt overlayer.