Abstract
Pair potentials based on ab initio calculation are used to simulatethe structural properties of R2Fe17 (R=Y, Ce, Pr, Nd, Sm, Gd, Tb,Dy, Ho, Er, Tm, Lu). The calculated lattice constants of R2Fe17(R=Ce, Pr, Nd, Sm) with Th2Zn17 structure and R2Fe17(R=Y, Ho, Er, Tm, Lu) with Th2Ni17 structure are in good agreementwith experiment. The site preference of N atoms in Nd2Fe17 and thestructure of Nd2Fe17Nx are close to experimental results.Simultaneously, the increase of the Curie temperature of Nd2Fe17Nxwith N is explained qualitatively by the exchange interaction model. All theabove results indicate that simple pair potentials are valid for studyingthe structural properties of these kinds of anisotropy materials and some related nitrides.
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