HPC MSU

Publication Abstract

The Effect of Fe Atoms on the Adsorption of a W Atom on W(100) Surface

Houze, J., Kim, S., Kim, S., Park, S. J., German, R., & Horstemeyer, M. (2008). The Effect of Fe Atoms on the Adsorption of a W Atom on W(100) Surface. Journal of Applied Physics. 103(10), 106103.

Abstract

We report a first-principles calculation that models the effect of iron (Fe) atoms on the adsorption of a tungsten (W) atom on W(100) surfaces. The adsorption of a W atom on a clean W(100) surface is compared with that of a W atom on a W(100) surface covered with a monolayer of Fe atoms. The total energy of the system is computed as the function of the height of the W adatom. Our result shows that the W atom first adsorbs on top of the Fe monolayer. Then the W atom can replace one of the Fe atoms through a path with a moderate energy barrier and reduce its energy further. This intermediate site makes the adsorption (and desorption) of W atoms a two-step process in the presence of Fe atoms and lowers the overall adsorption energy by nearly 2.4 eV. The Fe atoms also provide a surface for W atoms to adsorb facilitating the diffusion of W atoms. The combination of these two effects result in a much more efficient desorption and diffusion of W atoms in the presence of Fe atoms. Our result provides a fundamental mechanism that can explain the activated sintering of tungsten by Fe atoms.