| About this Abstract |
| Meeting |
2016 TMS Annual Meeting & Exhibition
|
| Symposium
|
Computational Materials Engineering for Nuclear Reactor Applications
|
| Presentation Title |
Z-2: Ab initio Study of Native Defects Near the Stacking Faults of 3C-SiC |
| Author(s) |
Jianqi Xi, Bin Liu, Yanwen Zhang, William J. Weber |
| On-Site Speaker (Planned) |
Jianqi Xi |
| Abstract Scope |
Ab initio calculations are used to investigate properties of charged native defects near the intrinsic stacking faults in 3C-SiC. Three configurations of Si interstitials and five configurations of C interstitials are considered in these calculations. The formation energies for these defects suggest that the stability of these interstitial atoms strongly depends on the Fermi level. In addition, the neutral and ground state of the Si vacancy (VSi0 and VSi2-) are somewhat energetically favorable in the presence of the stacking fault, while the C vacancy and interstitial atoms are slightly less stable in p-type 3C-SiC with the stacking faults. |
| Proceedings Inclusion? |
Planned: A print-only volume |