First-principle investigations of structural, electronic, thermal, and mechanical properties of AlP
AlP1−xBix ternary alloy
DFT
Debye model
Physical properties
Journal
Journal of molecular modeling
ISSN: 0948-5023
Titre abrégé: J Mol Model
Pays: Germany
ID NLM: 9806569
Informations de publication
Date de publication:
31 Mar 2023
31 Mar 2023
Historique:
received:
20
08
2022
accepted:
28
02
2023
medline:
1
4
2023
entrez:
31
3
2023
pubmed:
1
4
2023
Statut:
epublish
Résumé
In this work, a comprehensive study concerning the physical properties of ternary alloys system (AlP The calculations are performed, at concentrations x=0.0, 0.25, 0.5, 0.75, and 1.0 by using the "full potential (FP) linearized (L) augmented plane wave plus local orbital (APW+lo) method framed within density functional theory (DFT)" as recognized in the "WIEN2k computational code". The "quasi-harmonic Debye model" approach is employed to determine the thermal properties of the title alloys.
Identifiants
pubmed: 37000284
doi: 10.1007/s00894-023-05497-5
pii: 10.1007/s00894-023-05497-5
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
124Informations de copyright
© 2023. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.
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