Al_(70)Cu_(30)合金液态RDF高斯分解与局域结构计算  

Gauss Decomposition of RDF and Local Structure Calculation of Liquid Al_(70)Cu_(30)

作　　者：陈莹[1] 边秀房[1] 张景祥[1] 王焕荣[1] 孙民华[1] 

机构地区：[1]山东大学材料液态结构及其遗传性教育部重点实验室,济南250061

出　　处：《无机化学学报》2003年第6期585-588,共4页Chinese Journal of Inorganic Chemistry

基　　金：国家自然科学基金资助项目(No.50071028);山东省自然科学基金资助项目(No.2001F02)。

摘　　要：运用密度泛函B3LYP方法对AlmCun(m,n≤4)团簇结构进行量子化学计算,得到团簇的稳定构型。对不同温度下X-射线衍射实验所得的径向分布函数(RDF)在0.2～0.4nm范围内做高斯分解,结合计算结果对高斯峰的意义做了解释,认为计算所得部分团簇构型可以代表Al70Cu30合金熔体的内部局域结构。The structures of AlmCun(m, n less than or equal to 4) clusters were calculated by the density function theory method (B3LYP) and the stable geometries of these clusters were obtained. Al70Cu30 alloy melt has been investigated using the X-ray diffractometer for liquid metals at different temperatures. The rational distribution functions (RDF) at 700degreesC, 900degreesC and 1100degreesC were obtained. The first peak of radial distribution function of Al70Cu30 alloy melt was decomposed using Gauss decomposition in the distance of 0.2 similar to 0.4nm. The result of Gauss decomposition was analyzed according to the calculation results. Some of the calculation geometries can represent the local structure of Al70Cu30 alloy melt.

关 键 词：铝铜合金 液态合金 高斯分解 局域结构 量子化学计算 团簇 稳定构型 密度泛函方法 X-射线衍射 

分 类 号：TG146.11[一般工业技术—材料科学与工程] TG146.21[金属学及工艺—金属材料]