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)