Theoretical Study of Atomic Structure of Solid Solution Al^sub 1-x^Sc^sub x^N

Theoretical Study of Atomic Structure of Solid Solution Al^sub 1-x^Sc^sub x^N

The features of atomic structure of Al1-xScxN in the whole Sc concentration were studied using ab initio DFT approach. The possible segregation of AlN and ScN phases in a solid solution was investigated and results were compared with available reference data. Close agreement between theoretical mode...

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Veröffentlicht in:Journal of Siberian Federal University. Mathematics & Physics 2018-01, Vol.11 (6), p.665-669
Hauptverfasser: Bondarenko, Svetlana A, Sorokin, Boris P, Sorokin, Pavel B
Format: Artikel
Sprache:eng
Schlagworte:
Aluminum
Aluminum nitride
Atomic structure
Energy
Heat conductivity
II-VI semiconductors
Investigations
Solid solutions
Thin films
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Zusammenfassung:The features of atomic structure of Al1-xScxN in the whole Sc concentration were studied using ab initio DFT approach. The possible segregation of AlN and ScN phases in a solid solution was investigated and results were compared with available reference data. Close agreement between theoretical models and experimental structures of phases investigated has been pointed out.
ISSN:1997-1397
2313-6022
DOI:10.17516/1997-1397-2018-11-6-665-669