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arXiv · 1801.01004

Structures and magnetic properties of iron silicide from adaptive genetic algorithm and first-principles calculations

Zejin Yang·Shunqing Wu·Xin Zhao·Manh Cuong Nguyen·Shu Yu·Tongqi Wen·Ling Tang·Fuxiang Li·Kai-Ming Ho·Cai-Zhuang Wang
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Abstract

We performed a systematic search for low-energy structures of binary iron silicide over a wide range of compositions using the crystal structure prediction method based on adaptive genetic algorithm. 36 structures with formation energies within 50 meV/atom (11 of them are within 20 meV) above the convex hull formed by experimentally known stable structures are predicted. Magnetic properties of these low-energy structures are investigated. Some of these structures can be promising candidates for rare-earth-free permanent magnet.

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Zejin Yang, Shunqing Wu, Xin Zhao, Manh Cuong Nguyen, Shu Yu, Tongqi Wen, Ling Tang, Fuxiang Li, Kai-Ming Ho, Cai-Zhuang Wang. 2018-01-03. Structures and magnetic properties of iron silicide from adaptive genetic algorithm and first-principles calculations. https://doi.org/10.1063/1.5036992

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