随机硬盘包装的二维结构因素显式建模。

IF 2.8 3区 材料科学 Q1 Biochemistry, Genetics and Molecular Biology
Journal of Applied Crystallography Pub Date : 2025-04-15 eCollection Date: 2025-06-01 DOI:10.1107/S1600576725002407
Yoshiharu Nishiyama
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引用次数: 0

摘要

本文描述了一种方法,该方法可以(1)利用蒙特卡罗模拟在二维中生成硬盘的随机分组,(2)利用磁盘选线概率归一化提取相应的对分布函数,(3)将其转换为结构因子。生成的结构因子与基于percusyevick方程的解析形式在低面积分数下(即在面积分数低于0.2时在1%内,在面积分数为0.3时在2%内)符合得很好,但在面积分数较高时则不同,峰值和振荡更明显。当面积分数大于0.69时,在低Q处出现尖锐的六边形堆积特征,这在解析解中是没有的。结构因子以0.65的面积分数作为QR和面积分数的函数以表格形式存储。结构因子表可与柱形因子相结合,模拟木材细胞壁散射的x射线/中子散射强度。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Structure factors of random hard disk packing in 2D by explicit modeling.

This paper describes a method that can (1) generate random packing of hard disks in 2D using Monte Carlo simulation, (2) extract the corresponding pair distribution function using normalization by disk line picking probability and (3) convert it to the structure factor. The generated structure factor agrees well with the analytical form based on the Percus-Yevick equation at a low area fraction (that is, within 1% at an area fraction below 0.2 and 2% at an area fraction of 0.3) but differs at a higher area fraction with more pronounced peaks and oscillations. Above an area fraction of 0.69, the hexagonal packing feature appears as sharp peaks at low Q, which are absent in the analytical solution. The structure factors up to an area fraction of 0.65 as a function of QR and the area fraction are stored in table form. The structure factor table can be combined with the cylinder form factors to simulate the X-ray/neutron scattering intensity of wood cell wall scattering.

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来源期刊
CiteScore
10.00
自引率
3.30%
发文量
178
审稿时长
4.7 months
期刊介绍: Many research topics in condensed matter research, materials science and the life sciences make use of crystallographic methods to study crystalline and non-crystalline matter with neutrons, X-rays and electrons. Articles published in the Journal of Applied Crystallography focus on these methods and their use in identifying structural and diffusion-controlled phase transformations, structure-property relationships, structural changes of defects, interfaces and surfaces, etc. Developments of instrumentation and crystallographic apparatus, theory and interpretation, numerical analysis and other related subjects are also covered. The journal is the primary place where crystallographic computer program information is published.
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