| 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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| 摘要: 运用密度泛函B3LYP方法对Almn30(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。 |
| 关键词: 团簇 X-射线衍射 高斯分解 |
| 基金项目: |
| Abstract: The structures of Almn30(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 decom-posed 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. |
| Keywords: clusters X-ray diffraction Gauss decomposition |
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| 陈莹,边秀房,张景祥,王焕荣,孙民华.Al70Cu30合金液态RDF高斯分解与局域结构计算[J].无机化学学报,2003,19(6):585-588. |
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