Atomistic simulation of site preference, Curie temperature, and lattice vibration of Nd2Co7−x Fex
Atomistic simulation of site preference, Curie temperature, and lattice vibration of Nd2Co7−x Fex
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Nd2Co7−x Fex 的位点偏好、居里温度和晶格振动的原子模拟
DOI：
10.1088/1674-1056/20/7/076104
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发表时间：
2011
影响因子：
1.7
通讯作者：
Jiang 江 Shen 申
中科院分区：
文献类型：
--
作者：
Ping 萍 Qian 钱;J. Liu 刘;Yao;L. Bai 白;Jiang 江 Shen 申
利用一系列原子间电位研究了Fe取代Co对六方Ce2Ni7-型金属间化合物Nd2Co7-x Fex的结构稳定性和位置偏好的影响。在Nd2Co7−x Fex中，Fe原子取代了Co原子，并对6h位有强烈的偏好，位置偏好顺序为6h、4e、4f、2a和12k。计算出的晶格参数与文献报道的结果一致。用交换相互作用模型定性地解释了Nd2Co7-x Fex的居里温度变化行为。首先对Nd2Co7−x Fex化合物的晶格振动特性，如态声子密度和德拜温度进行了评价。
The effects of Fe substitution for Co on the structural stability and the site preference of intermetallics Nd2Co7-x Fex with a hexagonal Ce2Ni7- type structure are studied by using a series of interatomic pair potentials. In Nd2Co7−x Fex, 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-x Fex 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−x Fex compounds.