Molecular dynamics simulation of single crystal Bi₂Te₃ with void under uniaxial tension

Bi₂Te₃ and its alloys are the best thermoelectric material and have been used in many practical applications due to its good thermoelectric performance. With the use of many-body potential, a molecular dynamics simulation of single crystal Bi₂Te₃ with nanovoid under uniaxial tension has been performed. The simulation results show that after relaxation the specimen with void has larger average energy than that without void, the energy along the edge of void is higher than other range. During the tension process, the concentrated stress areas exist near the void, and the deformation extend from the void. For the specimens of different void, the equivalent modulus are almost linearly depends on the void volume fraction.