Atomistic simulation of site preference, Curie temperature, and lattice vibration of Nd2Co7-xFex
The effects of Fe substitution for Co on the structural stability and the site preference of intermetallics Nd2CoT-xFex with a hexagonal Ce2NiT-type structure are studied by using a series of interatomic pair potentials. In Nd2CoT-xFex, Fe atoms are substituted for Co atoms with a strong preference...
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Veröffentlicht in: | 中国物理:英文版 2011-07, Vol.20 (7), p.319-324 |
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description | The effects of Fe substitution for Co on the structural stability and the site preference of intermetallics Nd2CoT-xFex with a hexagonal Ce2NiT-type structure are studied by using a series of interatomic pair potentials. In Nd2CoT-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 Nd2CoT-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. |
doi_str_mv | 10.1088/1674-1056/20/7/076104 |
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In Nd2CoT-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 Nd2CoT-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.</description><identifier>ISSN: 1674-1056</identifier><identifier>EISSN: 2058-3834</identifier><identifier>DOI: 10.1088/1674-1056/20/7/076104</identifier><language>eng</language><subject>偏好 ; 原子模拟 ; 居里温度 ; 晶格参数 ; 晶格振动 ; 结构稳定性 ; 网站 ; 金属间化合物</subject><ispartof>中国物理:英文版, 2011-07, Vol.20 (7), p.319-324</ispartof><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Uhttp://image.cqvip.com/vip1000/qk/85823A/85823A.jpg</thumbnail><link.rule.ids>314,780,784,27923,27924</link.rule.ids></links><search><creatorcontrib>钱萍 刘九丽 胡耀文 白丽君 申江</creatorcontrib><title>Atomistic simulation of site preference, Curie temperature, and lattice vibration of Nd2Co7-xFex</title><title>中国物理:英文版</title><addtitle>Chinese Physics</addtitle><description>The effects of Fe substitution for Co on the structural stability and the site preference of intermetallics Nd2CoT-xFex with a hexagonal Ce2NiT-type structure are studied by using a series of interatomic pair potentials. In Nd2CoT-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 Nd2CoT-xFex is explained qualitatively by the exchange interaction model. 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subjects | 偏好 原子模拟 居里温度 晶格参数 晶格振动 结构稳定性 网站 金属间化合物 |
title | Atomistic simulation of site preference, Curie temperature, and lattice vibration of Nd2Co7-xFex |
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