FIRST-PRINCIPLES CALCULATIONS OF CHARGE STATES AND FORMATION ENERGIES OF Mg, Al, and Be TRANSMUTANTS IN 3C-SiC
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.
- Publication Date:
- OSTI Identifier:
- Report Number(s):
- DOE Contract Number:
- Resource Type:
- Resource Relation:
- Related Information: Fusion Semiannual Progress Report for the Period Ending June 30, 2014 , 56; DOE/ER-0313/56:258-261
- Oak Ridge National Laboratory, Oak Ridge, TN, United States(US).
- Research Org:
- Pacific Northwest National Laboratory (PNNL), Richland, WA (US)
- Sponsoring Org:
- Country of Publication:
- United States