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

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