Theoretical study on the structure for R2Co17 (R=Y, Ce, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er) and R2Co17T (T=Be, C) Original Research Article

The structural stability of the intermetallic compounds R2Co17 and R2Co17T (T=Be, C) is tested by many means including random atom shifts, global deformations and high temperature disturbances under the control of the pair potentials. The structure type and crystal constants of R2Co17 and R2Co17Be are close to experimental results. The addition of Be and C in the interstice of R2Co17 causes a decrease of the cohesive energy, and Be and C only occupies the 9e interstitial site with the Th2Zn17-type structure or the 6h interstitial site with the Th2Ni17-type structure. All the above results indicate that the potentials are valid for studying the structural properties of these kinds of anisotropy materials.