Theoretical investigation on the phase stability and site preference of r(co,t)12 and r(Co,T)12NX (R = Y, Ce, Pr, Nd, Sm, Gd, Tb, Ho, Er, Dy, T = Mo, Mn, Ni)

The phase stability and site preference of some ternary elements of ThMn12 type rare-earth intermetallic compounds R(Co,T)(12) and R(Co,T)(12)N-x are evaluated based on ab initio converted interatomic potentials. The calculated results show that adding either Mo or Mn makes the crystal cohesive energy decrease markedly. It proved that these elements can stabilize R(Co,T)(12) with ThMn12 structure. The systemic energy is the lowest when T atoms occupy symmetrically 8i sites. For T = Mo or Mn, the doped nitrogen atom does not affect the order of site preference of these stabilizing elements. Moreover, the nitrogen atom occupies 2b sites. According to the calculated results, it can be seen that lattice parameters and X-rays are in good agreement with experiment. All the above results indicate that the ab initio converted pair potentials are effective for the calculation of these kinds of anisotropy materials and some related nitrides.