Molecular dynamics study of effects of point defects on thermal conductivity in cubic silicon carbide

F Wang and Y Zhou and SX Gao and ZG Duan and ZP Sun and J Wang and Y Zou and BQ Fu, ACTA PHYSICA SINICA, 71, 036501 (2022).

DOI: 10.7498/aps.71.20211434

Silicon carbide (SiC) has been widely used in nuclear technology due to its excellent properties. In the irradiation environment, the energetic incident particles can cause the atoms in the material to deviate from the position of the crystal lattice, thereby producing the vacancies, interstitial atoms, anti-site atoms and other point defects. These defects will change the thermal properties of the material and degrade the service performance of the material. Therefore, in this work the equilibrium molecular dynamics method (Green-Kubo method) is used to study the effect of point defects on the heat transfer properties of cubic Si-C (beta-SiC or 3CSiC) with the help of the Tersoff-type potential. The point defects considered include Si interstitial atoms (Si-I), Si vacancies (Si-V), Si anti-site atoms (Si-C), C interstitial atoms (C-I), C vacancies (C-V) and C anti-site atoms (C-Si). It is found that the thermal conductivity (lambda) decreases with the increase of the point defect concentration (c). The excessive thermal resistance (Delta R = R-defect - R-perfect, R = 1/lambda, R-defect is the thermal resistance of the defective material, and R-perfect is the thermal resistivity of the material without defects) has a linear relation with the concentration of point defects in the considered range (0.2% -1.6%), and its slope is the thermal resistivity coefficient. It can be found that the thermal resistivity coefficient of vacancy and interstitial atoms are higher than that of anti-site atoms; the thermal resistivity coefficient of point defects at high temperature is higher than at low temperature; the thermal resistivity coefficient of Si vacancies and Si interstitial atoms are higher than that of C vacancies and C interstitial atoms. These results are helpful in predicting the thermal conductivity of silicon carbide under irradiation and controlling the thermal conductivity of silicon carbide.

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