First-principles approaches to surface segregation (original) (raw)

Philosophical Magazine Part B, 1997

Abstract

Abstract The progress in the first-principles determination of the thermal equilibrium concentration profile at the surface of a random binary alloy is reviewed. After a brief introduction to the (single-site) coherent-potential approximation used to model concentrated alloys, and to the elements of density functional theory necessary for the ab initio treatment of such systems, three self-consistent Green function techniques for calculating ground-state properties of random alloy surfaces, namely the layer Korringa-Kohn-Rostoker (KKR), the screened KKR and the tight-binding linear muffin-tin orbital (LMTO) method are presented, with particular emphasis on the relationship between the latter two approaches. Although each of these methods is capable of yielding the internal energy of the system for any given profile, a ‘brute force’ search for the optimum configuration is unrealistic, in view of the large number of possibilities available. Instead, one uses the results of the above self-consistent calculat...

R. Monnier hasn't uploaded this paper.

Let R. know you want this paper to be uploaded.

Ask for this paper to be uploaded.