Atomistic simulation for ordered Ho3Fe29−xCrx and disordered Ho2Fe17 intermetallic compounds

The structural properties of intermetallic Ho3Fe29−xCrx have been studied by using ab initio pair potentials obtained by the lattice inversion method. Calculated results show that in Ho3Fe29−xCrx, the order of site preference is 4g(Fe6), 4i(Fe3) and 4i(Fe2), and the calculated lattice constants coincide quite well with experimental values. The evolution process from ordered Ho3Fe29 to disordered Ho2Fe17 (Th2Ni17-type) is evaluated. The structural properties of the disordered Ho2Fe17 compound, including lattice constants and X-ray diffraction have been calculated, and the lattice constants are in good agreement with experiments.