An Augmented space-recursive method for the study of concentration profiles at CuNi alloy surfaces

Dasgupta I., Mookerjee A.

Max Planck Inst Festkorperforsch Heisenbergstr 1 W-7000 Stuttgart 80 Germany
Sn Bose Natl Ctr Basic Sci Calcutta 700064 W Bengal India
Int Ctr Theoret Phys I-34100 Trieste Italy

We present here a method for the calculation of effective-cluster interactions for semi-infinite solid alloys required for the study of surface segregation and surface ordering on disordered surfaces. Our method is based on the augmented-space recursion coupled with the orbital-peeling method of Burke in the framework of the TB-LMTO. Our study of surface segregation in CuNi alloys demonstrates strong copper segregation and a monotonic concentration profile throughout the concentration range.

Journal of Physics: Condensed Matter, 8 4125-4137, 1996.

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