中国物理B ›› 2010, Vol. 19 ›› Issue (12): 126001-126001.doi: 10.1088/1674-1056/19/12/126001

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Site preference and thermodynamic properties of R3Ni13-xCoxB2 (R=Y, Nd and Sm)

钱萍, 刘九丽, 申江, 白丽君, 冉琼, 王云良   

  1. Institute of Applied Physics, Beijing University of Science and Technology, Beijing 100083, China
  • 收稿日期:2010-03-29 修回日期:2010-06-03 出版日期:2010-12-15 发布日期:2010-12-15
  • 基金资助:
    Project supported by the National Basic Research Program of China (Grant No. 2006CB605101) and the National Natural Science Foundation of China (Grant No. 50971024).

Site preference and thermodynamic properties of R3Ni13-xCoxB2 (R=Y, Nd and Sm)

Qian Ping (钱萍), Liu Jiu-Li (刘九丽), Shen Jiang (申江), Bai Li-Jun (白丽君), Ran Qiong (冉琼), Wang Yun-Liang (王云良)   

  1. Institute of Applied Physics, Beijing University of Science and Technology, Beijing 100083, China
  • Received:2010-03-29 Revised:2010-06-03 Online:2010-12-15 Published:2010-12-15
  • Supported by:
    Project supported by the National Basic Research Program of China (Grant No. 2006CB605101) and the National Natural Science Foundation of China (Grant No. 50971024).

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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 Nd3Ni13B2-type structure.

Abstract: 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 Nd3Ni13B2-type structure.

Key words: interatomic potentials, site preference, crystal structure, lattice inversion

中图分类号:  (Theory of crystal structure, crystal symmetry; calculations and modeling)

  • 61.50.Ah
61.50.Lt (Crystal binding; cohesive energy) 61.66.Dk (Alloys ) 63.20.D- (Phonon states and bands, normal modes, and phonon dispersion) 65.40.G- (Other thermodynamical quantities)