FirstPrinciplesBased Surface Phase Diagram of Fully Relaxed Binary Alloy Surfaces
Abstract
The combination of densityfunctional theory (DFT) calculations of geometrically fully relaxed binary alloy surfaces with concepts from statistical physics is applied to construct a DFTbased 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 lowenergy electron diffraction.
 Publication:

Physical Review Letters
 Pub Date:
 May 2004
 DOI:
 10.1103/PhysRevLett.92.195503
 Bibcode:
 2004PhRvL..92s5503W
 Keywords:

 68.35.Dv;
 61.14.Hg;
 61.82.Bg;
 71.15.Mb;
 Composition segregation;
 defects and impurities;
 Lowenergy electron diffraction and reflection highenergy electron diffraction;
 Metals and alloys;
 Density functional theory local density approximation gradient and other corrections