Stability of a nonequilibrium phase in an immiscible Ag-Ni system studied by ab initio calculations and ion-beam-mixing experiment - art. no. 132204

Employing the Vienna ab initio simulation package (VASP), a possible nonequ ilibrium intermediate state located near Ag3Ni in the immiscible Ag-Ni syst em is predicted through calculating the total energy of six possible struct ures of A(3)B type as a function of their lattice constants. The predicted state is confirmed by the fact that a metastable hep Ag3Ni phase was indeed obtained in the properly designed Ag-Ni multilayers upon 200 keV xenon ion irradiation at 77 K and its lattice constants determined by diffraction an alysis were in good agreement with the calculated values.