Molecular dynamics modeling of atomic displacement cascades in 3C-SiC: Comparison of interatomic potentials
Abstract
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 (~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.
- Authors:
-
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Publication Date:
- Research Org.:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Fusion Energy Sciences (FES)
- OSTI Identifier:
- 1223649
- Alternate Identifier(s):
- OSTI ID: 1252001
- Grant/Contract Number:
- AC05-00OR22725
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Nuclear Materials
- Additional Journal Information:
- Journal Volume: 465; Journal ID: ISSN 0022-3115
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Citation Formats
Samolyuk, German D., Osetskiy, Yury N., and Stoller, Roger E. Molecular dynamics modeling of atomic displacement cascades in 3C-SiC: Comparison of interatomic potentials. United States: N. p., 2015.
Web. doi:10.1016/j.jnucmat.2015.05.036.
Samolyuk, German D., Osetskiy, Yury N., & Stoller, Roger E. Molecular dynamics modeling of atomic displacement cascades in 3C-SiC: Comparison of interatomic potentials. United States. https://doi.org/10.1016/j.jnucmat.2015.05.036
Samolyuk, German D., Osetskiy, Yury N., and Stoller, Roger E. Wed .
"Molecular dynamics modeling of atomic displacement cascades in 3C-SiC: Comparison of interatomic potentials". United States. https://doi.org/10.1016/j.jnucmat.2015.05.036. https://www.osti.gov/servlets/purl/1223649.
@article{osti_1223649,
title = {Molecular dynamics modeling of atomic displacement cascades in 3C-SiC: Comparison of interatomic potentials},
author = {Samolyuk, German D. and Osetskiy, Yury N. and Stoller, Roger E.},
abstractNote = {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 (~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.},
doi = {10.1016/j.jnucmat.2015.05.036},
journal = {Journal of Nuclear Materials},
number = ,
volume = 465,
place = {United States},
year = {Wed Jun 03 00:00:00 EDT 2015},
month = {Wed Jun 03 00:00:00 EDT 2015}
}
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Works referencing / citing this record:
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Modeling of Radiation-Induced Defect Recovery in 3C-SiC Under High Field Bias Conditions
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