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We have used density functional theory to study the structural stability ofsurface alloys. Our systems consist of a single pseudomorphic layer of$M_xN_{1-x}$ on the Ru(0001) surface, where $M$ = Fe or Co, and $N$ = Pt, Au,Ag, Cd, or Pb. Several of the combinations studied by us display a preferencefor atomically mixed configurations over phase-segregated forms. We have alsoperformed further {\it ab initio} calculations to obtain the parametersdescribing the elastic interactions between atoms in the alloy layer, includingthe effective atomic sizes at the surface. We find that while elasticinteractions favor alloying for all the systems considered by us, in some caseschemical interactions disfavor atomic mixing. We show that a simple criterion(analogous to the Hume-Rothery first law for bulk alloys) need not necessarilywork for strain-stabilized surface alloys, because of the presence ofadditional elastic contributions to the alloy heat of formation, that will tendto oppose phase segregation.

Elastic and Chemical Contributions to the Stability of Magnetic Surface Alloys on Ru(0001)