Al纳米线凝固过程的分子动力学模拟

Freezing Process of Al Nanowires by Molecular Dynamics Simulation

结合EAM镶嵌原子作用势,通过经典的分子动力学模拟研究了不同冷却速率下Al纳米线的凝固行为,并采用键对分析技术探讨了体系中的原子团簇在不同冷却速率下的转化情况.结果表明,随着冷却速率的降低,Al纳米线的微观结构从非晶态过渡到多壳螺旋结构,而多壳螺旋结构具有部分非晶结构的特征,但是比非晶结构更稳定.此外,在冷却速率降低到1×109K·s-1的情况下,Al纳米线仍然保持多壳螺旋结构.

The freezing behavior of AI nanowires at different cooling rates was studied by using the classic molecular dynamics simulation via embedded atom method （EAM） potentials. In order to distinguish the evolution of the local clusters in the cooling process of Al nanowires with different cooling rates, pair analysis technique was employed. The simulation results indicated that the microstructure of the nanowires changed from amorphous to helical multi-shelled structure with the decrease of cooling rate. The helical multi-shelled structure owed some features of amorphous structure, but it was more stable than the later. Moreover, even if the cooling rate decreased to 1×10^9K·s^-1, AI nanowires still kept the helical multi-shelled structure.