Point defect effects on the thermal conductivity of beta-SiC by molecular dynamics simulations

YC Mao and YY Li and YH Xiong and W Xiao, COMPUTATIONAL MATERIALS SCIENCE, 152, 300-307 (2018).

DOI: 10.1016/j.commatsci.2018.05.050

The point defect effects on phonon thermal conductivity of bulk crystalline beta-SiC at 750 K and 1098 K are calculated with reverse non-equilibrium molecular dynamics method. Quantum correction is used to correct the corresponding temperatures. By extrapolation and quantum correction, the results of thermal conductivity of bulk beta-SiC with point defects are achieved and corrected. For the eight types of point defects studied in this work, the thermal conductivity of SiC decreases with the increase of the concentration of certain point defects. The thermal conductivity drops rapidly at low concentration condition and gradually reaches certain value at high concentration condition. At high defect concentration condition, the temperature does not affect the thermal conductivity too much. The additional thermal resistivity is proportional to the concentration of all types of the point defects we studied. In these point defects, the interstitial Si-TC decreases the thermal conductivity of beta-SiC the most. On the other hand, the interstitial C-TSi affects the thermal conductivity the least.

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