纳米连接过程的分子动力学模拟研究进展

Process of Molecular Dynamics Simulation of Nanojoining Processes

纳米材料因其特有的结构和性能而得到广泛的应用,纳米连接技术也随之发展起来。在纳米加工领域,虽然有很多先进的显微分析手段,但由于实时观察技术的限制,材料的很多现象和行为很难通过实验进行观测和分析,而分子动力学适用于几纳米到几十纳米的三维空间尺度和纳秒以下的时间尺度,同纳米加工领域很多过程的时间尺度和空间尺度保持一致,因此,利用分子动力学模拟纳米材料性能和连接过程原子的动力学行为是可行的。综述了纳米材料(包括纳米多层膜、纳米线、碳纳米管、纳米颗粒)在纳米连接过程以及连接大尺寸材料过程中的分子动力学模拟研究进展,模拟结果与实验结果基本吻合。结合最新研究进展,讨论了分子动力学模拟在纳米连接应用中的存在问题、解决办法和发展趋势。

Nano materials were widely used because of their unique structures and properties,and nano joining technology was also developed.In the field of nanofabrication,although there were many varieties of advanced microscopy methods,it was difficult to observe and analyze many phenomenons and behaviors of nano materials by experiments due to the restrictions of real-time observation.Molecular dynamics simulation within nanometer spatial scales and nanoseconds time scale allowed insight into molecular motions on an atomic scale since it was consistent with the time and spatial scales of many processes in nanofabrication.Therefore,it was feasible to use molecular dynamics simulation to simulate the properties of nanomaterials and the dynamic behavior of atoms in the nano joining processes.Herein,the progresses of molecular dynamics simulation of nano-scale materials,including nanomultilayers,nanowires,carbon nanotubes and nanoparticles in the nanojoining processes,as well as applications of these materials for joining of large size materials were reviewed.Meanwhile it is illustrated that the simulation results are in good agreement with the experimental ones.The existing problems,possible solutions and development trends were discussed.