Molecular Dynamic Simulation Of Service Behavior Of Skutterudite Thermoelectric Material

Thermoelectic material is the most important component of thermoelectic generation system. It usually works under the awful condition of periodically changing intensity of sunlight. The resultant circle temperature load and circle mechanical load not only lead to the decline in thermoelectic performance of thermoelectic material, but also greatly affect its long-term stability and reliability. Sometimes thermoelectic material may even fail and lose the ability for continuative work. Therefore, the good thermoelectic performance and reliable mechanical properties of thermoelectic material under service environment is the key to successfully develop out the high efficiency thermoelectic generation system. The study on the mechanical properties of thermoelectic material and the impact of service environment will make important theoretical sense to develop the high efficiency thermoelectic generation system.In this paper, molecular dynamics method and large-scale atomic/molecular massively parallel simulator are used to study the tensile mechanical properties of skutterudite thermoelectic material CoSb₃ crystals, and analysis the influence of the working conditions on mechanical properties. The main research contents of this paper are as follows:1,Morse potential was employed to describe the interaction between atoms. Molecular dynamic simulations were carried out on the tensile mechanical properties of the CoSb3 bulk and film based on the model of crystal CoSb₃, and simulations under different tensile strain rate and different working temperature also were done. The stress-strain curves were obtained and the effect of tensile strain rate and working temperature on mechanical properties was researched.2,Molecular dynamic simulations of the CoSb₃'s mechanical properties under the circle thermal load and the circle tension-compression mechanical load were carried out, and the influence of the service environment were considered.3,Some Sb atoms were deleted and then there was atomic vacancy in CoSb₃ crystal. Simulations with different atomic vacancies were done, and the impact of vacancies CoSb₃'s mechanical properties was discussed.