Thermal properties of the XB2 (X = Ag, Au) compounds: A first-principles study
[ X ]
Tarih
2013
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
World Scientific Publishing Co Pte
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The thermodynamic properties of AgB2 and AuB2 compounds in AlB2 and OsB2-type structures are investigated from first-principles calculations based on density functional theory (DFT) using projector augmented waves (PAW) potentials within the generalized gradient approximation (GGA) for modeling exchange-correlation effects, respectively. Specifically, using the quasi-harmonic Debye model, the effects of pressure and temperature, up to 100 GPa and 1400 K, on the bulk modulus, Debye temperature, thermal expansion, heat capacity and the Gruneisen parameter are calculated successfully and trends are discussed.
Açıklama
Anahtar Kelimeler
Thermodynamic Properties, AgB2, AuB2, Quasi-Harmonic Debye Model
Kaynak
International Journal of Modern Physics B
WoS Q Değeri
N/A
Scopus Q Değeri
Q2
Cilt
27
Sayı
12
