Structural imitation and lattice vibration of R2Co17−xMnx (R = Dy, Ho)

The intermetallics R2Co17−xMnx (R = Dy, Ho) have been studied to ascertain the effect of partial replacement of Co by Mn on their phase stability and site preference. Calculation is based on a series of interatomic pair potentials related to the rare earth and transition metals, which are obtained by a strict lattice inversion method. Our results indicate that the Mn atom can stabilize R2Co17−xMnx with Th2Zn17-type structure. And Mn atom preferentially substitutes for Co in the 6c site and randomly substitutes in the 18f and 18h site. The differences of lattice constants between the calculated and the experimental values are about or even smaller than 2%. The properties related to lattice vibration, such as phonon density of states and Debye temperature, are also evaluated for these materials. The method utilized in the present investigation offers a rather easy and direct way to study the structural and vibrational properties of R2Co17−xMnx.