Atomistic study on the structure and Curie temperature for Nd2Fe17 xCrx

The structural stability of ternary compounds Nd2Fe17 xCrx is evaluated by using a series of quasi-ab initio interatomic potentials. The results show that the substitution of Cr atoms for Fe almost does not change the crystal symmetry significantly and the calculated structural parameters of Nd2Fe17 xCrx correspond well to experimental data. The site preference of Cr atom is further evaluated and the order is given as 6c, 18f, 18h and 9d, which are close to experimental results. Moreover, the relaxed structure together with the site preference of Cr atoms could give some simple explanation on the variation behavior of Curie temperature. All results indicate that the present calculated potentials are effective for studying some structural properties of this kind of intermetallics. r 2002 Elsevier Science B.V. All rights reserved. PACS: 34.20.Cf; 61.66. f; 75.50. y