Structures and magnetic properties of iron silicide from adaptive genetic algorithm and first-principles calculations
Date
2018-08-15
Authors
Yang, Zejin
Wu, Shunqing
Zhao, Xin
Nguyen, Manh Cuong
Yu, Shu
Wen, Tongqi
Tang, Ling
Li, Fuxiang
Ho, Kai-Ming
Wang, Cai-Zhuang
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Physics and Astronomy
Physics and astronomy are basic natural sciences which attempt to describe and provide an understanding of both our world and our universe. Physics serves as the underpinning of many different disciplines including the other natural sciences and technological areas.
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Ames National LaboratoryPhysics and Astronomy
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.