基于Labview实现单晶X射线衍射精修

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

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.

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.