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Al₇₀Cu₃₀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 Al₇₀Cu₃₀

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【Author】 CHEN Ying*BIAN Xiu-Fang ZHANG Jing-Xiang WANG Huan-Rong SUN Min-Hua (Key Laboratory of Liquid Structure and Heredity of Materials, Ministry of Education, Shandong University, Jinan 250061)

【机构】山东大学材料液态结构及其遗传性教育部重点实验室；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；济南250061；济南250061；

【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。更多还原

【Abstract】 The structures of AlmCun(m, n≤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 700℃, 900℃and 1100℃were obtained. The first peak of radial distribution function of Al70Cu30 alloy melt was decomposed using Gauss decomposition in the distance of 0.2～0.4nm. 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.更多还原

【关键词】团簇； X-射线衍射；高斯分解；
【Key words】 clusters X ray diffraction Gauss decomposition；

【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)。