纳米管拉伸的分子动力学模拟

Molecular Dynamics Simulation of the Stretching Process of Aluminum Nano-Rod

致力于对纳米单晶铝杆的拉伸过程进行仿真模拟研究.应用了分子动力学方法,所用势函数为紧束缚TB势函数,时间积分为Verlet速度算法.通过矢量叠加,得到系统的总能量及受力情况,进而通过系统达平衡后进行位移加载的方法,定性分析纳米尺度金属的拉伸特性,通过精确度分析,最终得出其相应的应力应变曲线与形状在宏观上大体一致的结论.

In order to simulate the stretching process of aluminum Nano-Rod, the method of molecular dynamics （TBMD） were used. The Verlet speed algorithm was taken for time integral. Through the vector superposition, the total energy and the stress distribution of the system were obtained. Applying the displacement loading method to the system after getting is balance,the tensile properties of the metal was analyzed in a qualitative way;after the accuracy analysis,it is concluded that the corresponding stress-strain curve is consistent with the reality in general.