摘要: |
基于分子动力学模拟, 采用双体分布函数(PDF) 、 最大标准团簇(LSC) 、 拓扑密堆团簇(TCP LSC) 和三维可视化技术等微观结构表征方法, 研究了1012K/s 冷速下六种不同组分的 Fe70Cu(30 -x ) Nix (x =0、5 、10、15 、20、30)金属玻璃中的偏PDF 特征以及 Ni 含量对 TCP LSCs 的影响. 研究结果表明:FeCuNi 金属玻璃中的ICO LSCs 不是PDF 第二峰分裂的主要结构起源, 而 TCP LSCs 可以相当完美地解释第二峰的分裂特征. Ni 含量对 TCP LSCs 微观结构产生微妙且复杂的影响. 拓扑不变性是 TCP LSCs 的基本特征. |
关键词: FeCuNi 金属玻璃, 分子动力学模拟, 第二峰分裂, 拓扑密堆团簇 |
DOI:10.13380/j.ltpl.2020.02.004 |
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基金项目: |
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Structural Origin of the Second Peak Split of FeCuNi Metallic Glass |
LI Jingjing, TIAN Zean
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(Institute of Advanced Optoelectronic Materials and Technology , College of Big Data and Information Engineering, Guizhou University , Guiyang 550025, China) |
Abstract: |
Based on molecular dynamics simulation, the features of partial PDF and the effect of Niatoms on TCP LSCsin different Fe70Cu(30 -x ) Nix (x =0,5 ,10,15 ,20,30 ) metallic glasses at the cooling rate of 1012K/s were studied. The simulation results were analyzed by pair distribution function (PDF) , the largest standard cluster analysis (LSC) , the topologically closed-packed cluster (TCP LSC) and 3D visualization techniques. The results show that the ICO LSC cannot explain the second peak split of PDF, but TCP LSC is the structural origin of the second peak split of total PDF in FeCuNi metallic glass. The effect of Niatoms on the microstructure of TCP LSCs is subtle and complex. Topology in variance is the basic characteristic of TCP LSCs. |
Key words: FeCuNi metallic glass, Molecular dynamics simulation, the second peak split, the topologically closed packed cluster |