Site preference and thermodynamic properties of R_3Ni_(13-x)Co_xB_2(R=Y,Nd and Sm)  

作　　者：钱萍 刘九丽 申江 白丽君 冉琼 王云良 

机构地区：[1]Institute of Applied Physics,Beijing University of Science and Technology

出　　处：《Chinese Physics B》2010年第12期373-378,共6页中国物理B（英文版）

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)

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.

关 键 词：interatomic potentials site preference crystal structure lattice inversion 

分 类 号：O482.2[理学—固体物理]