FIRST-PRINCIPLES CALCULATIONS OF CHARGE STATES AND FORMATION ENERGIES OF Mg, Al, and Be TRANSMUTANTS IN 3C-SiC
Book
·
OSTI ID:1158491
The Vienna Ab-initio Simulation Package (VASP) is employed to calculate charge states and the formation energies of Mg, Al and Be transmutants at different lattice sites in 3C-SiC. The results provide important information on the dependence of the most stable charge state and formation energy of Mg, Al, Be and vacancies on electron potentials.
- Research Organization:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 1158491
- Report Number(s):
- PNNL-SA-104759; AT6020100
- Resource Relation:
- Related Information: Fusion Semiannual Progress Report for the Period Ending June 30, 2014 , 56; DOE/ER-0313/56:258-261
- Country of Publication:
- United States
- Language:
- English
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