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中国物理学会期刊

标定六角晶系及四方晶系粉末照相指数的解析计算方法及计算程序

CSTR: 32037.14.aps.30.520

THE ALGORISM AND COMPUTER PROGRAM FOR INDEXING HEXAGONAL AND TETRAGONAL DEBYE-SCHERRER PHOTOGRAPHS

CSTR: 32037.14.aps.30.520
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  • 本文讨论了一种新的解析计算方法,用以标定六角晶系和四方晶系的德拜-谢乐衍射线指数。分析的结果表明:用低角度衍射线的sin2θ值,单纯地用解联立方程组求重解的方法进行标定是有困难的,因为重解并不是唯一的。本文根据文献2所提出的原理,发展了一种解析计算方法,用数字计算机对六角晶系和四方晶系的德拜-谢乐衍射线指数进行解析计算标定。也即利用A-C座标系中一系列条件直线方程及等原子线方程直接求解,得出条件直线与等原子线的交点座标,这就是晶胞的初基参量。本计算方法的源程序是用FORTRAN语言编写的,标定一次指数的时间少于一分钟。

     

    The algorism of indexing hexagoanal and tetragonal Debye-Scherrer photographs has been thoroughly discussed. It is pointed out that the procedure of finding a common solution for a series of Diophantine linear simultaneous equations, even for the low angle diffraction lines, seems to be untenable, because the solution is not unique.It is proposed that by adopting the same principle used in the new graphic method suggested by one of the authors, one may utilize three independent low angle sin2θ's and the density of the crystal, and form a series of conditional linear equations together with a series of equations representing equiatomic curves, a unique solution may be obtained which is the intersection of three conditional lines arising from different sin2θ's and one equiatomic curve. This gives the primary translations of the unit cell, and simultaneously the number of formula weight units contained therein.A computer program in FORTRAN has been written, the identification of which is POWDBX-HT. The time required to index one photograph is less than one minute.

     

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