FIRST-PRINCIPLES CALCULATIONS OF CHARGE STATES AND FORMATION ENERGIES OF Mg, Al, and Be TRANSMUTANTS IN 3C-SiC

August 28, 2014

Book Chapter

FIRST-PRINCIPLES CALCULATIONS OF CHARGE STATES AND FORMATION ENERGIES OF Mg, Al, and Be TRANSMUTANTS IN 3C-SiC

Abstract

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.

Revised: July 25, 2020 | Published: August 28, 2014

Citation

Hu S.Y., W. Setyawan, W. Jiang, C.H. Henager, and R.J. Kurtz. 2014. FIRST-PRINCIPLES CALCULATIONS OF CHARGE STATES AND FORMATION ENERGIES OF Mg, Al, and Be TRANSMUTANTS IN 3C-SiC. In Fusion Semiannual Progress Report for the Period Ending June 30, 2014. 258-261. Oak Ridge, Tennessee:Oak Ridge National Laboratory. PNNL-SA-104759.