Molecular dynamics modeling of atomic displacement cascades in 3C-SiC: Comparison of interatomic potentials

GD Samolyuk and YN Osetsky and RE Stoller, JOURNAL OF NUCLEAR MATERIALS, 465, 83-88 (2015).

DOI: 10.1016/j.jnucmat.2015.05.036

We used molecular dynamics modeling of atomic displacement cascades to characterize the nature of primary radiation damage in 3C-SiC. We demonstrated that the most commonly used interatomic potentials are inconsistent with ab initio calculations of defect energetics. Both the Tersoff potential used in this work and a modified embedded-atom method potential reveal a barrier to recombination of the carbon interstitial and carbon vacancy which is much higher than the density functional theory (DFT) results. The barrier obtained with a newer potential by Gao and Weber is closer to the DFT result. This difference results in significant differences in the cascade production of point defects. We have completed both 10 keV and 50 keV cascade simulations in 3C-SiC at a range of temperatures. In contrast to the Tersoff potential, the Gao- Weber potential produces almost twice as many C vacancies and interstitials at the time of maximum disorder (similar to 0.2 ps) but only about 25% more stable defects at the end of the simulation. Only about 20% of the carbon defects produced with the Tersoff potential recombine during the in cascade annealing phase, while about 60% recombine with the Gao-Weber potential. The Gao-Weber potential appears to give a more realistic description of cascade dynamics in SiC, but still has some shortcomings when the defect migration barriers are compared to the ab initio results. Published by Elsevier B.V.

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