二维X射线衍射数据校正的实现

TL362+.5; 同步辐射X射线衍射(X-ray Diffraction,XRD)常用于材料的结构分析、物相鉴定等,是物质结构分析的强有力工具.目前在同步辐射X射线衍射实验中,数据采集多采用二维探测器,采集到的衍射数据通常以二维图像的形式给出.由于实验系统无法确保X射线与探测面的垂直几何关系,导致了实验数据的系统误差.若将采集的二维XRD图像直接进行数据积分(二维到一维转换),得到的峰位数值就会产生偏差,严重影响后续的数据处理和分析.虽然现有的国内外软件如FIT2D、pyFAI-calib2、Dioptas、SGTools等提供了校正功能,但在操作性、易使用性上还存在一些不足;为进一步提升和...

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Published in核技术 Vol. 48; no. 2; pp. 20 - 26
Main Authors 郭冰, 何上明, 马建波, 吴小玲, 边风刚
Format Journal Article
LanguageChinese
Published 中国科学院上海应用物理研究所 上海 201800%中国科学院上海高等研究院 上海 201204 2025
Subjects
X射线衍射
数据积分
Data integration
X-ray diffraction(XRD)
Calibration
校正
Online AccessGet full text
ISSN0253-3219
DOI10.11889/j.0253-3219.2025.hjs.48.230498

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Abstract TL362+.5; 同步辐射X射线衍射(X-ray Diffraction,XRD)常用于材料的结构分析、物相鉴定等,是物质结构分析的强有力工具.目前在同步辐射X射线衍射实验中,数据采集多采用二维探测器,采集到的衍射数据通常以二维图像的形式给出.由于实验系统无法确保X射线与探测面的垂直几何关系,导致了实验数据的系统误差.若将采集的二维XRD图像直接进行数据积分(二维到一维转换),得到的峰位数值就会产生偏差,严重影响后续的数据处理和分析.虽然现有的国内外软件如FIT2D、pyFAI-calib2、Dioptas、SGTools等提供了校正功能,但在操作性、易使用性上还存在一些不足;为进一步提升和推进国产化软件,本文在深入分析了现有软件的基础上阐述了使用标准粉末样品衍射图像的Debye-Scherrer环进行校正的原理,并基于PyFAI库自主开发了Corona软件.通过与现有的国外软件测试比较,验证了Corona校正参数和数据积分的准确性和可用性,并对软件的进一步改进进行了讨论.
AbstractList TL362+.5; 同步辐射X射线衍射(X-ray Diffraction,XRD)常用于材料的结构分析、物相鉴定等,是物质结构分析的强有力工具.目前在同步辐射X射线衍射实验中,数据采集多采用二维探测器,采集到的衍射数据通常以二维图像的形式给出.由于实验系统无法确保X射线与探测面的垂直几何关系,导致了实验数据的系统误差.若将采集的二维XRD图像直接进行数据积分(二维到一维转换),得到的峰位数值就会产生偏差,严重影响后续的数据处理和分析.虽然现有的国内外软件如FIT2D、pyFAI-calib2、Dioptas、SGTools等提供了校正功能,但在操作性、易使用性上还存在一些不足;为进一步提升和推进国产化软件,本文在深入分析了现有软件的基础上阐述了使用标准粉末样品衍射图像的Debye-Scherrer环进行校正的原理,并基于PyFAI库自主开发了Corona软件.通过与现有的国外软件测试比较,验证了Corona校正参数和数据积分的准确性和可用性,并对软件的进一步改进进行了讨论.
Abstract_FL [Background]Synchrotron radiation X-ray diffraction(XRD)is a powerful tool for material structure analysis,and it is commonly used in structural analysis,phase identification,etc.The X-ray diffraction data are often collected using two-dimensional detectors in Synchrotron Radiation Facility at present,but the experimental system cannot ensure the vertical geometric relationship between the X-ray and the detector area,resulting in systematic errors in the experimental data and impacting on subsequent data processing and analysis seriously.Although existing domestic and foreign software such as FIT2D,pyFAI calib2,Dioptas,SGTools,etc.provide calibration functions,there are still some shortcomings in operability and usability.[Purpose]This study aims to develop and implement an user-friendly software to calibrate 2D XRD detector experimental parameters through the standard sample independently.[Methods]A domestic software,named as Corona,was developed using Python and PyFAI library.The experimental geometric parameters were calibrated in Corona by making use of the Debye Scherrer ring of the standard powder sample.By comparing and testing with existing foreign software FIT2D and Dioptas,the accuracy and usability of Corona calibration parameters and data integration were verified.[Results]Verification results show that Corona can effectively achieve calibration detector parameters and data integration accurately with advantages of friendliness,convenience,and ease of user operation.[Conclusions]Corona proposed in this study provides effective tools to calibration 2D X-ray diffraction detector experimental parameters and data integration,but further improvement need to be implemented for expanding application.
Author 吴小玲
郭冰
何上明
马建波
边风刚
AuthorAffiliation 中国科学院上海应用物理研究所 上海 201800%中国科学院上海高等研究院 上海 201204
AuthorAffiliation_xml – name: 中国科学院上海应用物理研究所 上海 201800%中国科学院上海高等研究院 上海 201204
Author_FL MA Jianbo
HE Shangming
WU Xiaoling
GUO Bing
BIAN Fenggang
Author_FL_xml – sequence: 1
  fullname: GUO Bing
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  fullname: HE Shangming
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  fullname: MA Jianbo
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  fullname: WU Xiaoling
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  fullname: BIAN Fenggang
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  fullname: 郭冰
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  fullname: 何上明
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  fullname: 马建波
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  fullname: 吴小玲
– sequence: 5
  fullname: 边风刚
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Keywords X射线衍射
数据积分
Data integration
X-ray diffraction(XRD)
Calibration
校正
Language Chinese
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