(1、湖南大学化学化工系；
2.应用物理系，长沙410082)
摘 要: 采用分子动力学方法对液态金属Al 及其凝固过程中的微观结构转变特性进行了模拟研究， 发现在1 800～3 50K的温度区间内，对全局结构组态起重要作用的HA键型组态有1551、1541、1431、1311、1321和1422等，其中以1551键型组态最为显著，它在全过程的微观结构转变中起着主导作用，是其双体分布函数g(r)曲线的第二峰出现由光滑正弦峰→平台→分裂为二个次峰的转变过程的决定性因素。
关键字: 液态金属 凝固过程 微观结构转变 计算机模拟
国家自然科学基金（编号：5917142）和湖南省自然科学基金（编号：94-028）资助项目
收稿日期：1996-12-19；修回日期：1997-02-15 李基永，女，54 岁，副教授
（1.Department of Chemistry,Hunan University, Changsha 410012
2.Department of Physics, Hunan University, Changsha 410012）
Abstract:A simulation study on the transition properties of microstructures in liquid metal Al and its solidification process has been performed by molecular dynamics method. It has been found that in the range of temperature of 1800～350K , the 1551, 1541, 1431, 1311, 1321 and 1422 bond-types represented by Honeycutt -Andersen(HA) index play an important role for the entire structure configuration. Of these bond-types the 1551 bond-type is the most remarkale, which plays a leading role during the whole process of microstructure transitions and is the decisive factor for the second peak of the pair distribution function g(r) being changed from a smooth sine peak into two split secondary peaks via a platform during the transition process.
Key words: liquid metal solidification process microstructure transition computer simulation
