Effects of the Presence of Helium on Silicon Carbide (EMSL3043)
EMSL Project ID
3043a
Abstract
In collaboration between WJ Weber and LR Corrales of PNNL, and C Meis, A Chartier and RM Van Ginhoven of the CEA/Saclay, a study on the interactions of He with SiC crystal forms will be carried out using multiple simulation and calculation techniques, primarily density functional theory (DFT). In addition the effects of He in the presence of both Si and C defect states will be studied. Diffusion pathways and barriers will be calculated with NEB and the Dimer Method. This requires modifications to the DFT code to enable the use of both methods. The DFT calculations for extended systems can be carried out using a serial and parallel DFT code that is part of the NWCHEM suite of parallel computational codes.
Project Details
Project type
Exploratory Research
Start Date
2003-12-15
End Date
2004-12-21
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
Van Ginhoven RM, A Chartier, C Meis, WJ Weber, and LR Corrales. 2006. "Theoretical Study of Helium Insertion and Diffusion in 3C-SiC." Journal of Nuclear Materials 348(1-2):51-59.