Correlation between local clusters and structure of Al_(71) Cu_(29) melt

作     者：陈莹 边秀房 孙民华 王丽 

作者机构：Key Laboratory of Liquid Structure and Heredity of Materials 

出 版 物：《中国有色金属学会会刊：英文版》 (Transactions of Nonferrous Metals Society of China)

年 卷 期：2003年第13卷第2期

页      面：344-347页

核心收录：

学科分类：07[理学] 070205[理学-凝聚态物理] 0702[理学-物理学] 

基　　金：Project( 5 0 0 710 2 8)supportedbytheNationalNaturalScienceFoundationofChina Project(Z2 0 0 1F0 2 )supportedbyShan dongNaturalScienceFoundationofChina 

主　　题：铝合金 熔炼 结构 X射线衍射 组织 

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.