Atom's Dynamics and Crystal Structure: An Ordinal Pattern Method

Rafał Abram

doi:10.1021/acs.jpca.4c06151

2025-01-17

Rafał Abram

Roman Nowak

D. Chrobak *

DOI：10.1021/acs.jpca.4c06151

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摘要

En 中文

热涨落的普遍性对晶体结构的识别构成了限制。然而，原子的轨迹携带了其周围环境的指纹信息。这为寻找一种能够通过分析单个原子的运动来确定局部原子构型的方法提供了合理性。在此，我们报道，在使用分子建模时，如何通过对单个原子速度轨迹的序数模式进行统计分析来区分实际的晶体结构。利用序数模式的香农熵实现了对所研究的高压硅相的辨识。对r8晶体中占据2(c)和6(f)威科夫位置的原子的识别揭示了所提方法随着轨迹长度的增加而精度提高。研究晶体结构的概念为固-固相变研究提供了新的机遇。

Keyword:

MOLECULAR-DYNAMICS

SILICON

PHASES

期刊

Journal of Physical Chemistry A

IF:

2.8

论文数:

1.2K

被引数:

6.0W

机构

Univ Silesia Katowice

学者数:

136

论文数: 66

被引数: 30

Osaka Univ

学者数:

2.0K

论文数: 890

被引数: 241

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