(湖南大学 应用物理系， 长沙 410082)
摘 要: 用 quantum Sutton-Chen 多体势对液态金属Ag6Cu4凝固过程进行了分子动力学模拟研究。 在冷却速率为2×1012~2×1014K/s范围内， Ag6Cu4总是形成非晶态结构，在非晶态合金的形成和稳定性中起关键作用的是原子的二十面体结构。 采用键对及原子多面体类型指数法对凝固过程中微观结构组态变化的分析， 有助于对液态金属的凝固过程、非晶态结构特征的深入理解。
关键字: 凝固过程；非晶态微观结构模型； 分子动力学； 计算机模拟
（Department of Physics, Hunan University,
Changsha 410082, China）
Abstract:A molecular dynamics (MD) simulation study on the solidification processes of liquid metal Ag6Cu4 was performed by using quantum Sutton-Chen many-body potential. It is demonstrated that in the range of cooling rate of 2×1012-2×1014K/s, the Ag6Cu4 always forms amorphous state, and the icosahedral structures play a critical role in the formation and stability of amorphous alloys. In addition, the bond-type index and polyhedron cluster-type index methods were used to analyze the transformation of microstructures, thus the solidification processes and the configuration characteristic of amorphous metals can be understood deeply.
Key words: solidification processes; model of amorphous microstructure; molecular dynamics; computer simulation
