不同温度Bi_2Te_3纳米线力学性能分子动力学模拟

Molecular Dynamics Simulation of Temperature Effects on the Mechanical Properties of Bi_2Te_3 Nanowire

利用Bi2Te3多体势函数采用分子动力学方法模拟了温度从0到600 K范围内Bi2Te3纳米线的单轴拉伸并与Bi2Te3单晶块体材料进行比较。在拉伸之前利用NPT系综对系统进行弛豫。模拟结果表明:在各温度点与相同尺寸的块体模型相比纳米线的强度大幅降低。受温度影响,Bi2Te3纳米线的弹性常数、极限强度与破坏应变随温度升高而逐渐降低。

Molecular dynamics method is explored to investigate the effects of temperature on the uniaxial tension of Bi2Te3 nanowire from 0 to 600 K. All the results are compared with that of Bi2Te3 hulk. Before tension the stable free-relaxation state has been obtained from the NPT ensemble. The simulation results show that the nanowire has a smaller strength than bulk at the same temperature. The Young＇s modulus, ultimate strength and breakup strain of the nanowire decrease with increasing temperature.