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深度学习辅助富里埃分析用于高效结构设计:关于三维光子晶体计数的案例研究

Congcong Cui¹, Guangfeng Wei¹, Matthias Saba^2,3

¹School of Chemical Science and Engineering, Tongji University, Shanghai, China.

Small (Weinheim an der Bergstrasse, Germany)

|January 14, 2026

概括

一种新的深度学习方法使用逆里埃变换来设计具有最佳性质的材料. 这种方法有效地探索结构,如3D光子晶体,以找到先进的功能材料的理想设计.

科学领域:

材料科学材料科学材料科学
晶体学晶体学是指结晶学.
计算化学计算化学

背景情况:

设计具有特定性质的功能性材料是复杂的,因为大量的可能结构.
确定材料结构和性能之间的相关性仍然是一个重大挑战.

研究的目的:

开发一种通用方法来设计和优化周期性结构的性能.
为了能够有效地探索参数空间,以确定理想的材料几何形状.

主要方法:

一种深度学习辅助的逆里埃转换方法,用于在晶体空间组内生成任意几何形状.
应用在三维 (3D) 光子结构的设计和分析.

主要成果:

该方法成功建模了许多结构,并在几个小时内确定了光子带隙.
证实了网络形态,特别是单个钻石 (dia net),产生最宽的光子带隙.
发现了一种罕见的lcs拓,具有卓越的光子特性.

结论:

基于富里埃的方法在材料设计方面非常高效和有效.
这种方法推动了下一代功能性材料的发现.
在探索材料设计可能性方面表现出广泛的适用性.

关键词:

里埃分析里埃分析完整的光子带间隙完整的光子带间隙深度学习是一种深度学习.一个光子晶体的光子.结构设计的结构设计.

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X-ray Crystallography

X-ray Crystallography

The size of the unit cell and the arrangement of atoms in a crystal may be determined from measurements of the diffraction of X-rays by the crystal, termed X-ray crystallography.
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Diffraction is the change in the direction of travel experienced by an electromagnetic wave when it encounters a physical barrier whose dimensions are comparable to those of the wavelength of the light. X-rays are electromagnetic radiation with wavelengths about as long as the distance between neighboring...