Density functional theory surface segregation

Ma Y, Balbuena PB (2008) Pt surface segregation in bimetallic PtaM alloys a density functional theory study. Surf Sci 602(1) 107-113... 

Zhang Y, Duan Z, Xiao C, Wang G (2011) Density functional theory calculation of platinum surface segregation energy in PtsNi (111) surface doped with a third transition metal. Surf Sei 605 1577-1582... 

Such a theory is presented in this chapter corroborated by various experimental data, the combination of microscopic quantum mechanics in the shape of density functional theory (DFT) with the statistical approach of the cluster expansion (CE) provides an approach for predicting the segregation on a fundamental level. In the following three sections, we describe experimental and theoretical ways to determine and predict the surface segregation properties of materials. Before coming to the probably most modem approach to predict surface in Section 11.3.3, we present some experimental methods in Section 11.3.1 and the basis for ab initio modehng in Section 11.3.2. 

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