液态金属铝的结构转变模拟研究

采用分子动力学方法对液态金属Al的凝固过程中微观结构转变特性进行了模拟研究。发现在943~50 K的温度区间凝固过程中,与二十面体结构相关的1551键型数目的变化最为显著,对系统结构组态的变化起关键作用。结果表明:随着温度降低,系统有序度增加,无序度下降。

A Simulation Study on Structure Transition of Liquid Metal

A simulation study on the transition properties of microstructures in the solidification process of liquid metal Al is performed using the molecular dynamics method. It is found that in the range of temperature of 943~50 K, the relative numbers of 1551 bonds related to the icosahedral structure increase remarkably, which play a critical role in the variation of structural configurations during the rapid cooling process. It is also demonstrated that with the decrease of temperature, the degree of the order of the system increases, while, the degree of disorder of the system decreases.