Quasi-ab initiostudy on the structure and Curie temperature for Nd2Co17 xVxand (Nd1 xErx)2Co15.5V1.5

The compounds Nd2Co17−xVx and (Nd1−xErx)2Co15.5V1.5 with the rhombohedral Th2Zn17-type structure have been simulated by using a series of quasi-ab initio inter-atomic potentials. The computed lattice constants of Nd2Co17−xVx and (Nd1−xErx)2Co15.5V1.5 are in good agreement with experiment. The site preference of V atoms is also evaluated and the order is found to be 6c, 18f, 18h and 9d, and the decrease of the Curie temperature of Nd2Co17−xVx with increasing concentration of V is explained qualitatively. All the above results indicate that the inter-atomic potentials are valid for studying the structural properties of these kinds of anisotropic materials.