摘要
The structures of Al 14 Cu 12 clusters were optimized by B3LYP method and the six geometries ground states were obtained. Al 71 Cu 29 alloy melt has been investigated using X ray diffractometry at 700 ℃. The experimental data were compared with calculated results to find the relation between the structures of Al Cu clusters and melt structure. It is shown that there exists a strong interaction between Al and Cu atoms. The bond length in some geometries is very close to the experimental atomic distance. Such optimized geometries have close correlation with the liquid structure of Al Cu alloy.
The structures of Al 14 Cu 12 clusters were optimized by B3LYP method and the six geometries ground states were obtained. Al 71 Cu 29 alloy melt has been investigated using X ray diffractometry at 700 ℃. The experimental data were compared with calculated results to find the relation between the structures of Al Cu clusters and melt structure. It is shown that there exists a strong interaction between Al and Cu atoms. The bond length in some geometries is very close to the experimental atomic distance. Such optimized geometries have close correlation with the liquid structure of Al Cu alloy.
出处
《中国有色金属学会会刊:英文版》
CSCD
2003年第2期344-347,共4页
Transactions of Nonferrous Metals Society of China
基金
Project( 5 0 0 710 2 8)supportedbytheNationalNaturalScienceFoundationofChina
Project(Z2 0 0 1F0 2 )supportedbyShan dongNaturalScienceFoundationofChina
关键词
铝合金
熔炼
结构
X射线衍射
组织
cluster
ground states
Al Cu alloy
X ray diffractometry