X线粉末衍射花样检索/匹配程序的改进

应用科学学报 ›› 1985, Vol. 3 ›› Issue (1): 65-73.

X线粉末衍射花样检索/匹配程序的改进

林天辉, 张赛珠, 陈丽君, 蔡新兴

上海钢铁研究所

收稿日期:1982-01-20 修回日期:1982-09-22 出版日期:1985-03-31 发布日期:1985-03-31

AN IMPROVED PROGRAM USED FOR SEARCHING AND MATCHING OF X-RAY POWDER DIFFRACTION PATTERNS

LIN TEINHUI, ZHANG SAIZHU, CHEN LIJUN, CAIXINXING

Shanghai Iron And Steel Research Institute

Received:1982-01-20 Revised:1982-09-22 Online:1985-03-31 Published:1985-03-31

摘要/Abstract

摘要： 用Fortran-IV语言编写了X线粉末衍射花样的电子计算机检索/匹配程序;建立了供检索用的数据库;对几十组数据进行了试检索.所有存在相基本上没有漏检,误检较少.与目前常用的程序相比,本程序有两点改进:(1)在检索阶段,由于引入了物质类型判据和三强线判据,从而大大减少了误检;(2)在强度分配方面,根据最小二乘法原理提出了一种新方法,这种方法比目前流行的Frevel法给出更合理的分配结果,有助于对检出相作进一步判别.

Abstract: A program used for searching and matching of X-ray powder diffraction patterns was written and a library for this purpose was built by using FORTRAN-IV language. The program has been tested by using it to sdarch tens of patterns. Generally, all the existing phases can be searched out and the number of missearchings is not so large. In comparison with other programs, briefly, two major improvements have been made in the present program:(1) a so-called 'substance-type-discrimination' was introduced into the searching process which can reduce missearching remarkably; (2) a new method for quantitative intensity-matching was proposed, based on the least square method. It can give better results than the Frevel's method and provide more information to discriminate the canditates further.

林天辉, 张赛珠, 陈丽君, 蔡新兴. X线粉末衍射花样检索/匹配程序的改进[J]. 应用科学学报, 1985, 3(1): 65-73.

LIN TEINHUI, ZHANG SAIZHU, CHEN LIJUN, CAIXINXING. AN IMPROVED PROGRAM USED FOR SEARCHING AND MATCHING OF X-RAY POWDER DIFFRACTION PATTERNS[J]. Journal of Applied Sciences, 1985, 3(1): 65-73.