First-principles-based surface phase diagram of fully relaxed binary alloy surfaces.
The combination of density-functional theory (DFT) calculations of geometrically fully relaxed binary alloy surfaces with concepts from statistical physics is applied to construct a DFT-based phase diagram for a binary alloy surface. As a first example, we studied the appearance of Co antisite atoms at CoAl(100) surfaces. The structural parameters as multilayer relaxations, surface buckling, lateral order, and segregation profile of the predicted stable surface phases are in excellent agreement with experimental structure determinations applying low-energy electron diffraction.
Wieckhorst
O
O
University Erlangen-Nürnberg, Lehrstuhl für Festkörperphysik, Staudtstrasse 7, D-91058 Erlangen, Germany.
Müller
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S
Hammer
L
L
Heinz
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K