Abstract
A new "Complex Calculation of Surface Segregation" (CCSS) method (presented elsewhere in greater detail) is first outlined and the factors of surface segregation are identified. The approximate description of these by subsequent structure model refinements is then discussed. It is shown by some considerations and by numerical results on the AgPd alloy as well, that such refinements lead to consequent diminutions of the surface free enthalpy. On this basis optimal values of calculational parameters, characteristic of surface conditions, may be calculated.
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