Au-Cu Ordered Intermetallic Compounds: Structure, Thermodynamics
and Mechanical Properties
Cagin, T. Kimura, Y, Li, H, Goddard, W.A.
Structure, thermodynamics and mechanical properties of ordered bimetalic
Au-Cu compounds $AuCu_3$, $AuCu(I)$, $AuCu(II)$ and $Au_3Cu$ studied
at elevated temperatures. For comparison simulations are also
carried for pure copper, gold and their random solid
solutions at the same concentrations as the ordered compounds.
The volumetric and structural properties are studied upto 700 K for
ordered compounds and upto melting for pure metals and random solid
solutions. But, mechanical properties (elastic constants)
are only calculated at room temperature and below the
disorder-order transition (600 K)