Molecular Dynamics Modeling of the Thermal Conductivity of Irradiated SiC as a Function of Cascade Overlap
SiC thermal conductivity is known to decrease under irradiation. To understand this effect, we study the variation of the thermal conductivity of cubic SiC with defect accumulation induced by displacement cascades. We use an empirical potential of the Tersoff type in the framework of non-equilibrium molecular dynamics. The conductivity of SiC is found to decrease with dose, in very good quantitative agreement with low temperature irradiation experiments. The results are analyzed in view of the amorphization states that are created by the cascade accumulation simulations. The calculated conductivity values at lower doses are close to the smallest measured values after high temperature irradiation, indicating that the decrease of the conductivity observed at lower doses is related to the creation of point defects. A subsequent decrease takes place upon further cascade accumulation. It is characteristic of the amorphization of the material and is experimentally observed for low temperature irradiation only.
- Research Organization:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 899801
- Report Number(s):
- PNNL-SA-53258; 8208; KC0201020; TRN: US200709%%130
- Journal Information:
- Journal of Applied Physics, 101(2):023527, Journal Name: Journal of Applied Physics, 101(2):023527
- Country of Publication:
- United States
- Language:
- English
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