Structural and dynamical properties of Fe78Si9B13 alloy during rapid quenching by first principles molecular dynamic simulation |
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Authors: | Jingyu Qin Tingkun Gu Lei Yang |
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Institution: | 1. The Key Laboratory of Liquid Structure and Heredity of Materials, Ministry of Education, Shandong University, Jinan 250061, China;2. The School of Electrical Engineering of Shandong University, Jinan 250061, China |
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Abstract: | Structural evolution of the Fe78Si9B13 alloy during rapid quenching was investigated by ab initio molecular dynamics simulation. The second peak splitting has been perceived even at 1473 K in the partial pair correlation functions though not in the total pair correlation function. The (0, 3, 6, 0) polyhedra are abundant in the liquid state while the distorted (0, 3, 6, 0) polyhedra are the featured local structure around B atoms in the amorphous state. The diffusion coefficients of the three elements are evaluated to understand the dynamics of quenching. From 1173 to 873 K the three coefficients are coherent. We think this temperature range corresponds to the supercooled liquid region, and 873 K serves as the glass transition temperature. |
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