| Site preference and thermodynamic properties of R3Ni13-xCoxB2（R=Y,Nd and Sm） |
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| 引用本文： | 钱萍,刘九丽,申江,白丽君,冉琼,王云良.Site preference and thermodynamic properties of R3Ni13-xCoxB2（R=Y,Nd and Sm）[J].中国物理 B,2010,19(12):126001-126001. |
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| 作者姓名： | 钱萍 刘九丽 申江 白丽君 冉琼 王云良 |
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| 作者单位： | Institute of Applied Physics,Beijing University of Science and Technology |
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| 基金项目： | 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 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 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 R 3 Ni 13 B 2 compounds with the hexagonal Nd 3 Ni 13 B 2-type structure.
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| 关 键 词： | interatomic potentials site preference crystal structure lattice inversion |
| 收稿时间： | 2010-03-29 |
| 修稿时间： | 6/3/2010 12:00:00 AM |
Site preference and thermodynamic properties of R3Ni13-xCoxB2 (R=Y, Nd and Sm) |
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| Qian Ping,Liu Jiu-Li,Shen Jiang,Bai Li-Jun,Ran Qiong and Wang Yun-Liang.Site preference and thermodynamic properties of R3Ni13-xCoxB2 (R=Y, Nd and Sm)[J].Chinese Physics B,2010,19(12):126001-126001. |
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| Authors: | Qian Ping Liu Jiu-Li Shen Jiang Bai Li-Jun Ran Qiong and Wang Yun-Liang |
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| Institution: | Institute of Applied Physics, Beijing University of Science and Technology, Beijing 100083, China;Institute of Applied Physics, Beijing University of Science and Technology, Beijing 100083, China;Institute of Applied Physics, Beijing University of Science and Technology, Beijing 100083, China;Institute of Applied Physics, Beijing University of Science and Technology, Beijing 100083, China;Institute of Applied Physics, Beijing University of Science and Technology, Beijing 100083, China;Institute of Applied Physics, Beijing University of Science and Technology, Beijing 100083, China |
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| 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. |
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| Keywords: | interatomic potentials site preference crystal structure lattice inversion |
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