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Bi2Te3及其固溶体合金是研究较早,也是目前发展较为成熟的热电材料。利用Bi2Te3多体势函数采取分子动力学方法模拟了含圆孔的Bi2Te3单晶的单轴拉伸力学行为。模拟结果表明:弛豫过程后含孔圆洞模型的平均能量比无孔洞的能量要高,圆孔边缘的原子能量比其他区域的能量高。在拉伸过程中,孔洞边缘存在应力集中现象,模型的破坏从孔洞处开始逐渐扩展。对于不同孔径的模型,随着孔洞体积分数的增加Bi2Te3材料的等效弹性模量呈线性下降。
Bi2Te3 and its solid solution alloy research earlier, but also the development of more mature thermoelectric materials. The Bi2Te3 multi-body potential function was used to simulate the uniaxial tensile behavior of Bi2Te3 single crystal with circular holes by molecular dynamics method. The simulation results show that the average energy of hole-containing cavity model after relaxation is higher than that of non-hole energy, and the atomic energy at the edge of circular hole is higher than that of other regions. During the stretching process, there is stress concentration at the edge of the hole, and the damage of the model gradually expands from the hole. For the models with different pore diameters, the equivalent elastic modulus of Bi2Te3 material decreases linearly with the increase of void volume fraction.