摘要
本文提出一种比较简便且适用性强的用电子计算机进行单斜晶系化合物衍射图指标化的解析法。根据各衍射线对晶面间距倒数平方值Q之差δ值的重复数m(δ-m图)及其比例关系确定晶胞参数b。经退化步骤将各倒易阵点投影到a~*c~*平面上,每三个倒易阵点组合可求出一对倒易矢量间的夹角。根据夹角重复数M(β-M图)确定β角。从而可求出晶胞参数a,c。最后用叠代修正逼近指标化方法进行全衍射图的指标化。给出了计算机程序流程图。用四水醋酸镍和钨酸钾等作为实例,证明了本指标化方法是适用的。
In this paper a more simple and flexible analytical method for indexing X-ray powder patterns of monoclinic substances by using computer is proposed. The lattice parameter b can be obtained from the repeat number m of δ value of every pair of diffraction lines in δ-m chart and their linear relationship. By the reducing procedure the reciprocal lattice is projected on the a*-c* plane and the angle of each pair of reciprocal vectors can be calculated from the Qnkl data of each triplet of reciprocal points. According to the repeat number M in β-M chart the monoclinic angle β can be obtained and then the lattice parameters a and c can be calculated. Finally the indexing of the entire diffraction patterns is made by iterative correction method for indexing powder patterns. The computer program of the analytical method is given. The indexing of two monoclinic substances nickel acetate hydrate (C4H6NiO4·4H2O) and potassium tungstate (K2WO4) has been made by using this method, the result proves that the method is fairly applicable.
出处
《物理学报》
SCIE
EI
CAS
1983年第1期1-14,共14页
Acta Physica Sinica
