集成3D绘图仪:抓地力。

IF 6.1 3区 材料科学 Q1 Biochemistry, Genetics and Molecular Biology
Journal of Applied Crystallography Pub Date : 2024-11-26 eCollection Date: 2024-12-01 DOI:10.1107/S1600576724010379
Paul M Neves, Jonathan S White
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引用次数: 0

摘要

在中尺度结构及其相关性的研究中,越来越多地使用小角中子散射(SANS)来绘制低动量传递时散射强度的全三维分布。虽然传统的SANS实验和数据分析方法被设计为优先确定仅在一个或两个维度的显著信息,但体积强度映射实验的趋势要求新的软件工具来协助分析结果数据集。在本文中,我们描述了一个新的软件模块的开发,GRASP集成3D绘图仪(GRIP)。GRIP为GRASP增加了许多功能,这是一个广泛使用的SANS分析程序,用MATLAB编写,并在法国劳-朗格万研究所开发。GRIP模块提供了多种三维SANS数据可视化方法和在各种动量空间坐标系中执行1D和2D切割的新能力,包括与单晶研究相关的倒易晶格单元。GRIP还包括将衍射峰拟合到完全三维椭球高斯函数的能力,以提取峰参数,包括峰强度,位置和宽度,以及用于估计样品中分辨率反卷积3D相干长度的内置计算器。因此,GRIP是对GRASP的一个重要补充,它扩展了SANS的实用性和应用。特别是对于单晶中尺度相关性的“小角度中子衍射”研究,例如那些由于不相称的磁自旋结构,如螺旋和拓扑斯基米子晶格,提供了有价值的优势。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
GRASP Integrated 3D Plotter: GRIP.

In research on mesoscale structure and correlations, small-angle neutron scattering (SANS) is increasingly being employed to map fully three-dimensional distributions of scattered intensity at low momentum transfer. While traditionally SANS experiments and data analysis methods are designed to prioritize the determination of salient information in only one or two dimensions, the trend towards volumetric intensity mapping experiments calls for new software tools to assist with analyzing the resulting datasets. In this paper, we describe the development of a new software module, the GRASP Integrated 3D Plotter (GRIP). GRIP adds numerous features to GRASP, a widely used SANS analysis program that was written in MATLAB and developed at the Institut Laue-Langevin, France. The GRIP module provides multiple methods of three-dimensional SANS data visualization and new abilities to perform 1D and 2D cuts in various momentum-space coordinate systems, including reciprocal lattice units relevant for single-crystal studies. GRIP also includes the ability to fit diffraction peaks to a fully three-dimensional ellipsoidal Gaussian function to extract peak parameters including peak intensity, location and width, as well as a built-in calculator for estimating the resolution-deconvolved 3D coherence lengths in a sample. GRIP thus represents a significant addition to GRASP which extends the utility and application of SANS. Valuable advantages are provided, in particular, for 'small-angle neutron diffraction' studies of mesoscale correlations in single crystals, such as those due to incommensurate magnetic spin textures like spirals and topological skyrmion lattices.

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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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