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Title: 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.

Authors:
; ; ; ;
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
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
Country of Publication:
United States
Language:
English

Citation Formats

Hu, Shenyang Y., Setyawan, Wahyu, Jiang, Weilin, Henager, Charles H., and Kurtz, Richard J. FIRST-PRINCIPLES CALCULATIONS OF CHARGE STATES AND FORMATION ENERGIES OF Mg, Al, and Be TRANSMUTANTS IN 3C-SiC. United States: N. p., 2014. Web.
Hu, Shenyang Y., Setyawan, Wahyu, Jiang, Weilin, Henager, Charles H., & Kurtz, Richard J. FIRST-PRINCIPLES CALCULATIONS OF CHARGE STATES AND FORMATION ENERGIES OF Mg, Al, and Be TRANSMUTANTS IN 3C-SiC. United States.
Hu, Shenyang Y., Setyawan, Wahyu, Jiang, Weilin, Henager, Charles H., and Kurtz, Richard J. Thu . "FIRST-PRINCIPLES CALCULATIONS OF CHARGE STATES AND FORMATION ENERGIES OF Mg, Al, and Be TRANSMUTANTS IN 3C-SiC". United States. doi:.
@article{osti_1158491,
title = {FIRST-PRINCIPLES CALCULATIONS OF CHARGE STATES AND FORMATION ENERGIES OF Mg, Al, and Be TRANSMUTANTS IN 3C-SiC},
author = {Hu, Shenyang Y. and Setyawan, Wahyu and Jiang, Weilin and Henager, Charles H. and Kurtz, Richard J.},
abstractNote = {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.},
doi = {},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Aug 28 00:00:00 EDT 2014},
month = {Thu Aug 28 00:00:00 EDT 2014}
}

Book:
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