预测金属玻璃中弦状运动的路径,通过路径特征图形神经网络
Qi Wang1, Long-Fei Zhang2, Zhen-Ya Zhou3
1Science and Technology on Surface Physics and Chemistry Laboratory, Mianyang, Sichuan 621908, China.
Science advances
|May 23, 2024
概括
眼镜中的弦状运动 (SLM) 遵循特定的路径. 一个图形神经网络使用静态结构预测这些路径,揭示了路径"软度"作为玻璃动态的关键因素.
科学领域:
- 材料科学 材料科学 材料科学
- 凝聚物质物理学 凝聚物质物理学
- 计算化学的计算化学
背景情况:
- 弦状运动 (SLM) 是玻璃成型材料动态的基础.
- 了解SLMs的首选途径对于预测玻璃行为至关重要.
- 现有的模型往往侧重于原子或集群属性,忽视基于路径的异质性.
研究的目的:
- 为了调查Al-Sm眼镜中的SLM是否表现出首选的定向路径.
- 根据静态结构信息开发一个预测模型来识别可能的SLM路径.
- 揭示结构特征,这些特征决定了路径宿主SLMs的倾向.
主要方法:
- 在Al-Sm眼镜上进行了同型组合模拟.
- 一个图形神经网络 (GNN) 旨在分析潜在路径周围的结构环境.
- 通过使用静态结构特征,GNN被训练来预测SLM路径.
主要成果:
- 证实Al-Sm眼镜中的SLMs遵循特定的,可预测的路径.
- 该GNN仅从静态结构中实现了SLM路径的高保真性预测.
- 从GNN分析中得出的"路径软度"指标有效量化了SLMs的倾向.
- 沿着路径的瓶区被确定为SLMs的关键指导元素.
- 在玻璃过渡过程中,SLM受益的路径从碎片化结构过渡到相互连接的结构.
结论:
- 玻璃具有与"路径"相关的结构异质性的以前未知的维度.
- 路径特征,特别是"路径软度"和瓶区域,是像SLMs这样的合作动态的关键决定因素.
- 该GNN方法提供了一个强大的工具,用于预测来自眼镜中的静态结构数据的动态行为.
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