AN AUGMENTED-SPACE RECURSIVE METHOD FOR THE STUDY OF CONCENTRATION PROFILES AT CUNI ALLOY SURFACES

We present here a method for the calculation of effective-cluster inte ractions for semi-infinite solid alloys required for the study of surf ace segregation and surface ordering on disordered surfaces. Our metho d is based on the augmented-space recursion coupled with the orbital-p eeling method of Burke in the framework of the TB-LMTO. Our study of s urface segregation in CuNi alloys demonstrates strong copper segregati on and a monotonic concentration profile throughout the concentration range.