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Study on the structural relationship between the liquid and amorphous Fe78Si9B13 alloys by ab initio molecular dynamics simulation

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4 Author(s)
Qin, Jingyu ; The Key Laboratory of Liquid Structure and Heredity of Materials, Ministry of Education, Shandong University, Southern Campus, Jinan 250061, People’s Republic of China ; Gu, Tingkun ; Lei Yang ; Bian, Xiufang

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The structure of the liquid and amorphous Fe78Si9B13 alloys is investigated by ab initio molecular dynamics simulation. The amorphous structure bears a strong resemblance to the liquid structure on both the atomic and electronic levels. Chemical short-range order is evidenced by higher Fe coordinating proportion than the nominal one around both Si and B atoms in both the liquid and amorphous states. The atomic distances and the local densities of states show that Fe–Si bonding is stronger than Fe–B bonding and Si and B tend to repulse each other.

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Applied Physics Letters  (Volume:90 ,  Issue: 20 )