Correlation between local clusters and
structure of Al71Cu29 melt
structure of Al71Cu29 melt
(Key Laboratory of Liquid Structure and Heredity of Materials,
Shandong University, Ji＇nan 250061, China)
Shandong University, Ji＇nan 250061, China)
Abstract: The structures of Al1-4Cu1-2 clusters were optimized by B3LYP method and the six geometries ground states were obtained. Al71Cu29 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.
Key words: cluster；ground states；Al-Cu alloy；X-ray diffractometry