Existence of a stable compound in the Au-Ge alloy system


TAŞCI E. , SLUİTER M., PASTUREL A., JAKSE N.

PHYSICAL REVIEW B, cilt.81, 2010 (SCI İndekslerine Giren Dergi) identifier identifier

Özet

First-principles electronic structure calculations predict the existence of a crystalline compound in the Au-Ge system. The structure is found by matching the theoretically determined local atomic structure in the liquid state with that for experimentally known crystal structures in other alloys. Subsequently, the best matching crystalline structures were structurally optimized using first-principles methods. Surprisingly, although Au-Ge is known as a non-compound-forming system, a crystal structure was found to be more stable than the terminal phases by about 6 meV/atom at T=0 K. Possibly, this structure can be prepared by a suitably chosen substrate such as Pt5P2.