Atomistic simulation for structural and vibrational properties of R2Co7-xMxB3 (R = Y, Gd; M = Ti, V, Cr)

作者：Qian P^*; Wang QL; Chen NX; Shen J

来源：Journal of Physics D: Applied Physics , 2006, 39(6): 1197-1203.

DOI：10.1088/0022-3727/39/6/028

In order to study the effect of M substitution of transition elements oil the structural properties of R2Co7-xMxB3 (R = Y, Gd; M = Ti, V, Cr) compounds, the phase stability and site preference are performed by using the pair potentials based on the lattice inversion technique. In R2Co7-xMxB3, M atoms substitute for Co with a strong preference for the 6i(1) sites and the order of site preference is 6i(1), 2c and 6i(2). Calculated lattice parameters are in good agreement with the experimental data. Moreover, the total and partial phonon densities of states are first evaluated for the R2Co7B3 compounds with the hexagonal Ce2Co7B3-type structure.

• 出版日期2006-3-21
• 单位清华大学; 北京大学; 北京化工大学