LamelODF: a MATLAB-based toolbox for orientation distribution analysis and mapping of lamellar minerals for laboratory and synchrotron X-ray diffractometers.

IF 2.8 3区 材料科学 Q1 Biochemistry, Genetics and Molecular Biology
Journal of Applied Crystallography Pub Date : 2026-03-08 eCollection Date: 2026-04-01 DOI:10.1107/S1600576726000968
Baptiste Dazas, Eric Ferrage, Fabien Hubert, Brian Gregoire, Pierre Fertey, Laurent Michot
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引用次数: 0

Abstract

We present LamelODF, a MATLAB-based software platform for automated extraction and mapping of axisymmetric orientation distribution functions (ODFs) from 2D X-ray diffraction patterns of lamellar minerals. Building on a maximum-entropy-method-derived ODF specifically for clay mineral systems, the software provides a streamlined workflow for texture analysis under the assumption of transverse isotropy. The program features dedicated file converters for both laboratory and synchrotron data formats, batch processing capabilities, and flexible background-correction algorithms. The analytical pipeline performs azimuthal intensity integration with background subtraction, followed by non-linear fitting to extract quantitative orientation parameters including the 〈P 2〉 order parameter, the deviation angle δ between the main orientation of lamellar particles and the detector reference, and integrated intensities, focusing specifically on basal 001 reflections to enable rapid processing of thousands of diffraction patterns for spatial mapping applications. Mapping of a laboratory-prepared porous clay medium and a natural soil sample demonstrates the software's ability to detect density stratification, sedimentation discontinuities and complex geological structures such as relict topsoil crusts. The software successfully discriminates between different clay mineral phases, providing a practical complementary tool for researchers investigating the organization of lamellar minerals in natural and engineered materials.

LamelODF:一个基于matlab的工具箱,用于实验室和同步加速器x射线衍射仪的层状矿物的取向分布分析和绘图。
我们提出了一个基于matlab的软件平台LamelODF,用于从层状矿物的二维x射线衍射图中自动提取和绘制轴对称取向分布函数(odf)。该软件建立在一个专门针对粘土矿物系统的最大熵法衍生的ODF基础上,在横向各向同性的假设下,为纹理分析提供了一个简化的工作流程。该程序具有用于实验室和同步加速器数据格式的专用文件转换器,批处理能力和灵活的背景校正算法。分析管道进行方位角强度积分和背景减除,然后进行非线性拟合,提取定量取向参数,包括< P 2 >阶参数、层状粒子主取向与探测器基准之间的偏差角δ和综合强度,特别关注基础001反射,以便快速处理数千种衍射图案,用于空间映射应用。对实验室制备的多孔粘土介质和天然土壤样品的测绘表明,该软件具有检测密度分层、沉积不连续和复杂地质结构(如废弃表土结壳)的能力。该软件成功地区分了不同的粘土矿物相,为研究人员在天然和工程材料中研究层状矿物的组织提供了实用的补充工具。
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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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