纳米粒子碰撞下的单晶硅表面非晶相变

应用分子动力学模拟研究了在纳米粒子的碰撞作用下，单晶硅表面局部区域的物相转变和结构演变. 模拟表明在碰撞过程中，基体表面碰撞区域从初始的单晶体转变为熔融态，经历过冷液体状态之后凝固成为了非晶态. 模拟揭示的凝固转变温度与硅玻璃化温度很接近. 在颗粒反弹阶段，与发生的冷却过程和压力去除过程相一致，碰撞区域从瞬态的、高度无序、高度致密的过冷状态开始，经历了结构有序度的增加和向相对疏松状态的转变. 碰撞之后所得非晶硅的平均配位数为5.27，其中配位数5，6原子构成了碰撞区域原子总数的61.5%.

Phase transformations of monocrystalline silicon surface under nanoparticle collision

The phase transformation and the structure change of the silicon surface are investigated by molecular dynamics simulation of the incidence and recoil of a nanoparticle at the monocrystlline silicon surface. The simulation shows that during the collision process, the impacted region on the silicon surface transforms from diamond structure to a molten state, then goes through the state of supercooled liquid, and finally solidifies into an amorphous phase. Furthermore, the temperature of solidification transformation calculated from the simulation is very close to the glass transition temperature of silicon. The structure changes taking place during the nanoparticles recoiling process are also revealed. Beginning with an instantaneous, highly disordered, and badly depressed supercooled state, the impacted region evolves along the direction to a more ordered and lessdepressed state. These evolutional tendencies are determined by the cooling andunloading process the impacted region undergoes. The amorphous silicon formed after the collision has the average coordination of 5.27, and the fivefold and sixfold coordinated atoms accounts for 61.5% of the whole atoms in the impacted region.