Short-range order structure motifs learned from an atomistic model of a Zr50Cu45Al5 metallic glass
Short-range order structure motifs learned from an atomistic model of a Zr50Cu45Al5 metallic glass
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DOI：
10.1016/j.actamat.2019.05.002
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发表时间：
2019-01
期刊：
影响因子：
9.4
通讯作者：
J. Maldonis;Arash Dehghan Banadaki;S. Patala;P. Voyles
中科院分区：
文献类型：
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作者：
J. Maldonis;Arash Dehghan Banadaki;S. Patala;P. Voyles
利用一种称为基元提取的新结构分析方法从原子模型中学习了一种新的结构基元，该方法采用点模式匹配和机器学习聚类技术，从原子模型中学习了Zr50Cu45Al金属玻璃的结构基元。这些图案是玻璃的最邻近的积木，并显示了作为配位数函数的定义良好的结构层次。其中一些基元在结构上是二十面体或准二十面体，而另一些基元则呈现出每个配位数的最紧密堆积的几何结构。这些结果为在金属玻璃中发展更清晰的结构-性质联系奠定了基础。基元提取可以应用于任何无序的材料，以识别其结构基元，而不需要人工输入。
The structural motifs of a Zr50Cu45Al5metallic glass were learned from atomistic models using a new structure analysis method calledmotif extractionthat employs point-pattern matching and machine learning clustering techniques. The motifs are the nearest-neighbor building blocks of the glass and reveal a well-defined hierarchy of structures as a function of coordination number. Some of the motifs are icosahedral or quasi-icosahedral in structure, while others take on the structure of the most close-packed geometries for each coordination number. These results set the stage for developing clearer structure-property connections in metallic glasses. Motif extraction can be applied to any disordered material to identify its structural motifs without the need for human input.