Abstract
The intermetallics R 2 Co 17 − x Mn x (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 R 2 Co 17 − x Mn x with Th 2 Zn 17 -type structure. And Mn atom preferentially substitutes for Co in the 6 c site and randomly substitutes in the 18 f and 18 h 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 R 2 Co 17 − x Mn x .
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