摘要
This paper investigates the structural stability of intermetallics R3Ni13-xCoxB2 （R=Y, Nd and Sm） with Nd3Ni13B2-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 R3Ni13-xCoxB2 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 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 R3Ni13B2 compounds with the hexagonal Nd3Nil3B2-type structure.
This paper investigates the structural stability of intermetallics R3Ni13-xCoxB2 （R=Y, Nd and Sm） with Nd3Ni13B2-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 R3Ni13-xCoxB2 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 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 R3Ni13B2 compounds with the hexagonal Nd3Nil3B2-type structure.
基金
Project supported by the National Basic Research Program of China (Grant No. 2006CB605101)
the National Natural Science Foundation of China (Grant No. 50971024)
