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Title: 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.
Authors:
; ; ; ;
Publication Date:
OSTI Identifier:
1158491
Report Number(s):
PNNL-SA-104759
AT6020100
DOE Contract Number:
AC05-76RL01830
Resource Type:
Book
Resource Relation:
Related Information: Fusion Semiannual Progress Report for the Period Ending June 30, 2014 , 56; DOE/ER-0313/56:258-261
Publisher:
Oak Ridge National Laboratory, Oak Ridge, TN, United States(US).
Research Org:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English