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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. Theadsorption of a W atom on a clean W(100) surface is compared with that of a Watom on a W(100) surface covered with a monolayer of Fe atoms. The total energyof the system is computed as the function of the height of the W adatom. Ourresult shows that the W atom first adsorbs on top of the Fe monolayer. Then theW atom can replace one of the Fe atoms through a path with a moderate energybarrier and reduce its energy further. This intermediate site makes theadsorption (and desorption) of W atoms a two-step process in the presence of Featoms and lowers the overall adsorption energy by nearly 2.4 eV. The Fe atomsalso provide a surface for W atoms to adsorb facilitating the diffusion of Watoms. The combination of these two effects result in a much more efficientdesorption and diffusion of W atoms in the presence of Fe atoms. Our resultprovides a fundamental mechanism that can explain the activated sintering oftungsten by Fe atoms.

The effect of Fe atoms on the adsorption of a W atom on W(100) surface