| Atomistic simulation of site preference,Curie temperature,and lattice vibration of Nd2Co7-xFex |
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| 作者姓名： | 钱萍 刘九丽 胡耀文 白丽君 申江 |
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| 作者单位： | Institute of Applied Physics,Beijing University of Science and Technology Beijing Zhongguancun School |
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| 基金项目： | Project supported by the National Natural Science Foundation of China （Grant No. 50971024）. Acknowledgement The authors would like to thank Prof. J. K. Liang, Institute of Physics, Chinese Academy of Sciences, for his interesting discussion and encouragement. |
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| 摘 要： | The effects of Fe substitution for Co on the structural stability and the site preference of intermetallics Nd 2 Co 7-x Fe x with a hexagonal Ce 2 Ni 7-type structure are studied by using a series of interatomic pair potentials.In Nd 2 Co 7-x Fe x,Fe atoms are substituted for Co atoms with a strong preference for the 6h sites and the order of site preference is 6h,4e,4f,2a,and 12k.Calculated lattice parameters are found to be consistent with the reported results in the literature.The variation behaviour of the Curie temperature of Nd 2 Co 7-x Fe x is explained qualitatively by the exchange interaction model.The properties related to lattice vibration,such as phonon density of states and Debye temperature,are first evaluated for the Nd 2 Co 7-x Fe x compounds.
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| 关 键 词： | interatomic potentials site preference crystal structure lattice inversion |
| 收稿时间： | 2010-12-30 |
| 修稿时间： | 3/2/2011 12:00:00 AM |
Atomistic simulation of site preference, Curie temperature, and lattice vibration of Nd2Co7 - xFex |
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| Qian Ping,Liu Jiu-Li,Hu Yao-Wen,Bai Li-Jun and Shen Jiang.Atomistic simulation of site preference,Curie temperature,and lattice vibration of Nd2Co7-xFex[J].Chinese Physics B,2011,20(7):76104-076104. |
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| Authors: | Qian Ping Liu Jiu-Li Hu Yao-Wen Bai Li-Jun and Shen Jiang |
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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;Beijing Zhongguancun School, Beijing 100190, 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: | The effects of Fe substitution for Co on the structural stability and the site preference of intermetallics Nd2Co7 - xFex with a hexagonal Ce2Ni_7-type structure are studied by using a series of interatomic pair potentials. In Nd2Co7 - xFex, Fe atoms are substituted for Co atoms with a strong preference for the 6h sites and the order of site preference is 6h, 4e, 4f, 2a, and 12k. Calculated lattice parameters are found to be consistent with the reported results in the literature. The variation behaviour of the Curie temperature of Nd2Co7 - xFex is explained qualitatively by the exchange interaction model. The properties related to lattice vibration, such as phonon density of states and Debye temperature, are first evaluated for the Nd2Co7 - xFex compounds. |
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| Keywords: | interatomic potentials site preference crystal structure lattice inversion |
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