ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


On the pair-potential modelling of alloy surfaces

R. Drautz, M. Fähnle.

Surface Science, 585, 108-112, (2005)

The tendency of a minority atom to segregate to the surface of a diluted binary alloy is discussed by use of pair potentials and in combination with the cluster expansion method. By considering the system Ni90Al10(1 10) it is shown that modelling of alloy surfaces by perfectly transferable and hence environment independent pair potentials in general is not adequate.

Keyword(s): construction and use of effective interatomic interactions; density functional calculations; surface segregation; alloys
DOI: 10.1016/j.susc.2005.04.016
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