采用EVD、TOPAS应用软件和TOPAS结构数据库以及无机晶体结构数据库,对一些混合盐样品(如钾混盐、尾矿等)进行了X射线粉末衍射无标样定量相分析全谱拟合模拟研究。在用Rietveld分析法对上述样品中无机盐成分的X射线衍射谱进行模拟过程中,选择基本参数函数为峰形函数,并通过March-Dolase择优取向校正拟合,提高了拟合精度。测得钾混盐样品中钾盐镁矾相含量为72.44%,岩盐相含量为27.56%,误差值Rwp(17.45),Rp(12.21)和拟合度S(4.91)均有所降低。

Softwares of EVD and TOPAS as well as the database of TOPAS structures and inorganic crystalline structures were applied to research on full spectral fitting simulation in quantitative phase analysis of samples of mixed salts (e.g. potassium mixed salt, tailings and etc.) by XRD without reference standards. In the simulation of XRD spectra of the inorganic salt components in the sample by the Rietveld method, functions of fundamental parameters were chosen as the peak shape functions. Fitting precision was raised by applying the March-Dolase correction fitting. It was shown that 2 species of phase were found in the sample of potassium mixed salt, i.e., the kainite (amounted to 72.44%) and the halite (amounted to 27.56%), and that the values of Rwp (17.45), Rp (12.21) and S (4.91) were all decreased to definite extents.