Influence of Nanopores on the Tensile/Compressive Mechanical Behavior of Crystalline CoSb3: A Molecular Dynamics Study
WJ Li and GD Li and XQ Yang and LS Liu and PC Zhai, JOURNAL OF ELECTRONIC MATERIALS, 44, 1477-1482 (2015).
Recently, many experimental studies have reported that inserting nanopores into thermoelectric materials can both remarkably reduce the thermal conductivity and significantly improve the thermoelectric performance of the target material. Research on nanoporous materials has thus been attracting much attention worldwide. However, most of the studies mainly focus on the preparation of nanoporous material and the effect of different geometrical sizes of nanopores on thermal conductivity and thermoelectric properties of the nanoporous material. In this paper, the mechanical behavior of crystalline CoSb3 with nanopores under uniaxial tensile/compression is studied by means of the molecular dynamics method. The emphasis is on the influence of porosity, temperature and strain rate on the tensile/compressive mechanical behavior of nanoporous CoSb3. The simulation results show that both failure patterns under tension/compression are typical brittle fractures. The elastic modulus decreases with the growing porosity, and the porosity and the elastic modulus are inversely proportional to each other. The increase of temperature results in a linear degradation of the elastic modulus and the ultimate strength. The elastic modulus and the ultimate strength under uniaxial compression are greater than those under uniaxial tension. The present study sheds light on the future application of nanoporous CoSb3 thermoelectric materials.
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