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

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...

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Bibliographic Details
Published inChinese physics B no. 12; pp. 373 - 378
Main Author 钱萍 刘九丽 申江 白丽君 冉琼 王云良
Format Journal Article
LanguageEnglish
Published 2010
Subjects
B2相
公司网站
原子间相互作用
热力学性质
金属间化合物
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ISSN1674-1056
2058-3834

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Summary: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.
Bibliography:interatomic potentials, site preference, crystal structure, lattice inversion
TP393.092
11-5639/O4
O623.11
ISSN:1674-1056
2058-3834