基于Labview实现单晶X射线衍射精修

曲靖师范学院学报 ›› 2021, Vol. 40 ›› Issue (6): 6-11.

基于Labview实现单晶X射线衍射精修

李佳丽¹, 徐坤², 倪佳仁¹, 赵加旺², 曹义明², 高湉¹

1.上海电力大学数理学院,上海 200090;
2.曲靖师范学院物理与电子工程学院, 云南曲靖 655011

收稿日期:2021-10-03 出版日期:2021-11-26 发布日期:2021-12-10
通讯作者: 高湉,上海电力大学教授、博士,主要从事单晶生长及磁特性研究.
作者简介:李佳丽,上海电力大学数理学院在读硕士研究生,主要从事单晶生长及磁特性研究.
基金资助:
国家自然科学基金“双元素共掺杂Mn₂Sb单晶中低滞后磁致伸缩及热膨胀效应研究”(51861032)、“稀土正铁氧体中的磁弹耦合效应研究”(51862032); 云南省地方高校应用基础研究项目“六角晶格MnTX体系中负热膨胀以及近零热膨胀行为研究”(2018FH001-001);云南省应用基础研究计划项目“SmCox体系单晶自动化生长及其磁相互作用研究”(2018FB010);云南省大学创新研究团队(科技方向)计划(IRTSTYN).

Realization of Single Crystal X-ray Diffraction Refinement Based on Labview

LI Jiali¹, XU Kun², NI Jiaren¹, ZHAO Jiawang², CAO Yiming², GAO Tian¹

1. School of Mathematics and Physics, Shanghai University of Electric Power, Shanghai, 200090;
2. School of Physics and Electronic Engineering, Qujing Normal University, Qujing Yunnan 655011, China

Received:2021-10-03 Published:2021-11-26 Online:2021-12-10

摘要/Abstract

摘要： 迄今为止,用于多晶X射线衍射(XRD)精修来获得材料的晶体学参数的软件有Fullprof、Jade、Jana和Gsas等,但上述软件不具备单晶XRD精修功能.针对这一空白,搭建一套基于Labview的单晶XRD精修平台.在此平台上,通过点击文件夹图标导入单晶XRD精修的Text文本数据,输入衍射峰对应的晶面指数,点击计算按钮,程序会自动寻峰找到衍射峰峰位,并运用布拉格方程、面间距公式和方差公式自动计算出单晶的晶格常数和零点漂移,最后将相应结果显示在前面板上.经过反复试验,该程序运行稳定,计算效率和准确性高,同时还具有操作简单,界面简洁等优点.

关键词: XRD, 精修, 单晶, Labview

Abstract: So far, the software used for polycrystalline X-ray diffraction (XRD) refinement to obtain the crystallographic parameters of the material includes Fullprof, Jade, Jana, and Gsas, etc. The above software does not have the single-crystal XRD refinement function. Aiming at this gap, this work builds a single crystal XRD refinement platform based on Labview. On this platform, we first click the folder icon to import the text data of single crystal XRD data, and enter the crystal surface indexes corresponding to the diffraction peaks, then click the calculate button, and the program will automatically find the positions of the diffraction peaks through peak searching. Meanwhile, the lattice constants and zero drift of the single crystal can be calculated automatically, using the Bragg equation, interplanar spacing formula and variance formula, and are finally displayed on the front panel. After repeated trials, the program can run stably and has a high computational efficiency and accuracy, as well as the advantages of easy operation and simple interface.

Key words: XRD, refinement, single crystal, Labview

中图分类号:

O721

李佳丽, 徐坤, 倪佳仁, 赵加旺, 曹义明, 高湉. 基于Labview实现单晶X射线衍射精修[J]. 曲靖师范学院学报, 2021, 40(6): 6-11.

LI Jiali, XU Kun, NI Jiaren, ZHAO Jiawang, CAO Yiming, GAO Tian. Realization of Single Crystal X-ray Diffraction Refinement Based on Labview[J]. Journal of Qujing Normal University, 2021, 40(6): 6-11.