【摘要】 在国内外,一般均以晶面间距d为基础建立X射线粉末衍射数据库的.由于d的误差△d及△d/d随d值大小改变,在检索对比时不甚方便.本文以相对于CuK_α辐射的衍射角2θ为基础建立数据库,FXDB分单文件库,专题单文件库及工作三文件库三个层次.已建立常用相、矿物、合金、简单无机物等各专题库.可按需要组织专题库和改变工作库,可挑选使用,比较灵活机动.FXDB现包括约9500标准衍射谱,约50万数据项.FXSM检索程序主要经(2θ)~f粗选,元素对比,强度分级核对及对比2θ四道筛选.有11个可调参数,有批输入,定库检索,定谱检索,反复检索,无元素检索,金属元素检索,全元素检索,排除弱线检索及自动波长换算等多种功能.检索效果良好,漏检少,误检一般也不多.对一个含3～5相的混合样品.在一个包括约1000标准谱的子库中检索,需时20～30秒.所用计算机为719机,计算速度为每秒十二万五千次.内存为32K字,字长48位,外存为1时磁带,程序用ALGOL60编写.更多还原

【Abstract】 Previously at home and abroad, d-spacing was the foundation for X-ray powder diffraction data base, which was not convenient for search and match, because Δd and Δd/d, deviation of d, varied with d. In this work, diffraction angle 2θ for CuKa radiation is used for the foundation of the data base instead of d. According to the demand of precision in qualitative analysis, we may regard Δ(2θ) as a constant in the whole range of 2θ, the search and match is much simplified. FXDB is arranged in 3 orders, the base file, the subject file and the working file. Four subject filed concerning frcnquontly encountered phases, minerals, metals and alloies, simple inorganic compounds have beon built. The subject file can be reorganized and the working file can be changed according to the demand, hence this data base is fairly versatile. 9500 standard powder diffraction patterns and about 500k data items have been included in FXDB. The FXSM search program contains 11 changeable parame-ers and the whole programs is worked through 4 stages, the (2θ)f primary selection, lement comparison, intensity orders examination and the 2θ match. There are also everal special functions as bundle input, search in a designated file, search for a special pattern, repeatedly search, nonelement search, metal search, full element search, search exclusive of weak lines and automatic replacement of wave length and so on. Using this program good results have been achieved, i. e. very few phases in the samples have been missed out and only a few misjudged. For a mixture of 3~5 phases, the search time with a file containing about 1000 standard patterns is 20 ~ 30 sec. The computer used in this work is model 719 with a 125000 commands/sec and a capacity of memory of 192 KB. All programmes are written in ALGOL 60.更多还原