💥1 概述
这一系列 MATLAB 代码旨在使用x射线与大块材料中原子相互作用的基本理论模拟相对强度XRD图案。
除非需要混合物成分规则，否则无需预定义参数。在这种情况下应编辑Scatteringdata.xlsx并将所需的组件添加到工作表的末尾。
要操作该程序，请使用以下过程：
1.运行XRD_Intensity_Simulation.m
2.选择 X 射线源
📚2 运行结果
🎉3 参考文献
[1]胡林彦,张庆军,沈毅.X射线衍射分析的实验方法及其应用[J].河北理工学院学报,2004(03):83-86+93.
👨💻4 Matlab代码
主函数部分代码：
%% Theoretical Peak Intensity Calcuclator % This program takes user input about a specific crystal structure and % determines the peak positions and relative intensities. Based on theory % that can be found in Structure of Materials: An Introduction to % Crystallography, Diffraction, and Symmetry by Marc De Gaef and Michael E. % McHenry %% %Extract the necessary simulation parameters from the user [crystaltype,hklvec,lambda,atoms,lattice_spacing] = dialogue(); %Calcualte the d spacing of individual crystal planes. dspacevec=dspace(hklvec,crystaltype,lattice_spacing); %Calcualte the theta and s values at different hkl peaks. [thetavec,svec]=theta_s_calc(lambda,dspacevec); %Calculate the scattering factor for each atom involved. scatterfactorvec=scatterfactor(svec, crystaltype, atoms); %Calculate the strucutre factor for each plane. structurefactors=structurefactor(scatterfactorvec,crystaltype); %Calculate absolute intensity intensityvec=intensitycalc(structurefactors,crystaltype,thetavec); %Compare Absolute and Relative Intensities compareintensity(intensityvec,hklvec,thetavec,crystaltype,atoms,lattice_spacing)
