Atomistic simulation of site preference, Curie temperature, and lattice vibration of Nd2Co7 - xFex |
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| Authors: | Qian Ping Liu Jiu-Li Hu Yao-Wen Bai Li-Jun Shen Jiang |
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| Affiliation: | 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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