Site preference and thermodynamic properties ofR3Ni13−xCoxB2(R=Y, Nd and Sm)

Ping Qian, Jiu-Li Liu, Jiang Shen, Li-Jun Bai, Qiong Ran, Yun-Liang Wang
2010 Chinese Physics B  
This paper investigates the structural stability of intermetallics R 3 Ni 13−x CoxB 2 (R=Y, Nd and Sm) with Nd 3 Ni 13 B 2 -type structure and the site preferences of the transition element Co by using a series of interatomic pair potentials. The space group remains unchanged upon substitution of Co for Ni in R 3 Ni 13−x CoxB 2 and the calculated lattice constants are found to agree with reports in literatures. The calculated cohesive energy curves show that Co atoms substitute for Ni with a
more » ... te for Ni with a strong preference for the 3g sites and the order of site preference is 3g, 4h and 6i. Moreover, the total and partial phonon densities of states are first evaluated for the R 3 Ni 13 B 2 compounds with the hexagonal Nd 3 Ni 13 B 2 -type structure.
doi:10.1088/1674-1056/19/12/126001 fatcat:zl7hgtt2cnco5azvgprjrcnraq