Electronic Densities of States and Surface Segregation in Alloys
A theory of surface segregation in transition metal alloys is investigated. In this theory, the segregation energy is deduced from the electronic d densities of states. The alloy is described in a tight binding approximation using the moments method. A particular application to CuNi alloys is presented. A systematic prediction of surface segregation is made on the basis of the d electrons per atom ratio of the components of the alloy. A good agreement with experimental results is found except for the 3-d series. The addition of the correlation energy removes the discrepancy.
KeywordsMoment Method Surface Segregation Continue Fraction Expansion Surface Band Tight Binding Approximation
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