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First-principles investigation of the vacancy-related properties of Ta2AlC.
- Source :
-
Modern Physics Letters B . 6/30/2019, Vol. 33 Issue 18, pN.PAG-N.PAG. 7p. - Publication Year :
- 2019
-
Abstract
- The formation energies and formation volumes of the Ta, Al, and C vacancies in Ta2AlC have been calculated by using first-principles method. The results have shown that the vacancy formation is energetically most favorable for the C atom with formation energy of 1.72 eV. The formation energies of Ta and Al vacancies are 3.44 eV and 3.52 eV, respectively. The electronics properties show that the Ta vacancy has a clear effect on the conductivity of the Ta2AlC. This result indicates that Ta2AlC is a good candidate material for high-temperature and nuclear applications. [ABSTRACT FROM AUTHOR]
- Subjects :
- *RADIOACTIVE substances
*TANTALUM
*ELECTRONICS
*ATOMS
Subjects
Details
- Language :
- English
- ISSN :
- 02179849
- Volume :
- 33
- Issue :
- 18
- Database :
- Academic Search Index
- Journal :
- Modern Physics Letters B
- Publication Type :
- Academic Journal
- Accession number :
- 137185974
- Full Text :
- https://doi.org/10.1142/S0217984919502099