A new phase of Cu-Pt alloy - Theoretical prediction and experimental support

The phase stability of the Cu-Pt alloy system is studied with the electronic structure theory and the Monte Carlo simulation, By introducing 20 multi-site interatomic interactions including 6-body and pairs up to 6-th nearest neighbor, we can reproduce experimentally observed phases. Furthermore, our first-principles calculations shows existence of a new phase near the stoichiometry of Cu7Pt where the L1(2) ordered structure is reported experimentally. A preliminary experiment has been made to check the crystal structure at this composition and the result supports our theoretical prediction.