ICT2014 Abstracts

The filled skutterudites, which possesses application potential, is believed to be one class of novel thermoelectric materials. The contribution of atomic filling to the significant decrease of phonon conductivity is investigated extensively in the literature. However, filling effect on the fundamental mechanical properties is not very clear so far. In the present study, molecular dynamics simulations have been performed to investigate the effect of Ba-filling on the tensile mechanical properties of crystalline CoSb₃ with a multibody interatomic potential. First, we construct the Ba-filled CoSb₃ model. For comparison, pure CoSb₃ is also modeled. Then, the simulation models are free relaxed to ensure zero pressure in the systems. Thereafter, the uniaxial tension is carried out by strain-controlling until failure. The stress-strain curves are obtained during the tensile process. The atomic rearrangements and failure patterns are examined. The results are expected to provide useful groundwork for the application of high-performance skutterudites.