A New Phase of Cu--Pt Alloy --- Theoretical Prediction and Experimental Support

抄録

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 calculation shows existence of a new phase near the stoichiometry of Cu_7Pt 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.