Persistent homology and many-body atomic structure for medium-range order in the glass
Persistent homology and many-body atomic structure for medium-range order in the glass
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DOI：
10.1088/0957-4484/26/30/304001
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发表时间：
2015-07-31
期刊：
影响因子：
3.5
通讯作者：
Nishiura, Yasumasa
中科院分区：
文献类型：
--
作者：
Nakamura, Takenobu;Hiraoka, Yasuaki;Nishiura, Yasumasa
讨论了非晶材料中程（MRO）有序的表征及其与短程有序的关系。提出了一种提取非晶材料分层结构的新拓扑方法，该方法对小扰动具有鲁棒性，并使我们能够将其与周期性或随机配置区分开来。这种方法称为持久图（PD），并将尺度引入多体原子结构以促进尺寸和形状表征。我们首先说明 PD 中完美晶体和随机结构的表示。然后，使用适当的 PD 来表征无定形二氧化硅中的 MRO。 PD 方法将数据集的大小显着压缩为更小的几何摘要，并且在广泛的材料中具有巨大的应用潜力，包括复杂的分子液体、颗粒材料和金属玻璃。
The characterization of the medium-range (MRO) order in amorphous materials and its relation to the short-range order is discussed. A new topological approach to extract a hierarchical structure of amorphous materials is presented, which is robust against small perturbations and allows us to distinguish it from periodic or random configurations. This method is called the persistence diagram (PD) and introduces scales to many-body atomic structures to facilitate size and shape characterization. We first illustrate the representation of perfect crystalline and random structures in PDs. Then, the MRO in amorphous silica is characterized using the appropriate PD. The PD approach compresses the size of the data set significantly, to much smaller geometrical summaries, and has considerable potential for application to a wide range of materials, including complex molecular liquids, granular materials, and metallic glasses.