Crystal structure and magnetic properties of new Fe3Co3X2 (X = Ti, Nb) intermetallic compounds

被引：10

作者：

Zhang, Jie ^{[1
,2
]}

Manh Cuong Nguyen ^{[2
]}

Balasubramanian, Balamurugan ^{[3
,4
]}

Das, Bhaskar ^{[3
,4
]}

Sellmyer, David J.

Zeng, Zhi ^{[1
]}

Ho, Kai-Ming ^{[2
]}

Wang, Cai-Zhuang ^{[2
]}

机构：

[1] Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China

[2] Iowa State Univ, Dept Phys & Astron, Ames Lab, US DOE, Ames, IA 50011 USA

[3] Univ Nebraska, Nebraska Ctr Mat & Nanosci, Lincoln, NE 68588 USA

[4] Univ Nebraska, Dept Phys & Astron, Lincoln, NE 68588 USA

来源：

JOURNAL OF PHYSICS D-APPLIED PHYSICS | 2016年 / 49卷 / 17期

基金：

美国国家科学基金会;

关键词：

rare-earth free magnetic materials; magnetocrystalline anisotropy energy; genetic algorithm: first-principles calculations; x-ray diffraction; AUGMENTED-WAVE METHOD; FECO;

D O I：

10.1088/0022-3727/49/17/175002

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

The structure and magnetic properties of new magnetic Fe3Co3X2 (X = Ti, Nb) compounds are studied by genetic algorithm, first-principles density functional theory (DFT) calculations, and experiments. The atomic structure of a hexagonal structure with P-6m2 symmetry is determined. The simulated x-ray diffraction (XRD) spectra of the P-6m2 structures agree well with experimental XRD data for both Fe3Co3Ti2 and Fe3Co3Nb2. The magnetic properties of these structures as well as the effect of the disorder of Fe and Co on their magnetic properties are also investigated. The magnetocrystalline anisotropy energy is found to be very sensitive to the occupancy disorder between Fe and Co.

引用

页数：5

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