Abstract
AbstractIn order to study the effect of ternary element T substitution on the structural properties of R2Fe17–xTx (R = Tb, Ho, Er; T = Ti, V, Cr, Mn), the phase stability and site preference are performed by using pair potentials based on lattice inversion technique. Our results indicate that the Ti, V, Cr and Mn atoms can stabilize R2Fe17–xTx with the hexagonal Th2Ni17‐type structure. Calculated site preference of these stabilizing elements T is found to be the 4f site, which is in agreement with the experiment. Moreover, the decrease of the Curie temperature TC with increasing Mn concentration is explained qualitatively by the exchange‐interaction model. The method utilized in the present investigation offers a rather easy and direct way to study the structural properties of intermetallics. (© 2005 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
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