由正交相BaSi_2晶胞原子的分数坐标和散射因子计算出其粉晶X射线衍射谱,结果与PDF卡片的数据相当一致.该计算方法既可用于新材料PDF卡片的计算,也可用于校验实验方法得到的PDF卡片的可靠性.
The X-ray diffraction spectrum of powder crystal is obtained using fractional coordinates of the atoms in the unit cell of orthorhombic BaSi_2 and atom scattering factor.The result well agrees with the powder diffraction file (PDF).The method presented here can be used to calculate PDF of new material,and moreover,it can be used to identify the reliability of PDF acquired by experiment.
参考文献
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